#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pwj s SER 2 N 0.00 6.14 -0.65 7.83 0.01 -1.26 -4.97 113.70 120.81 1pwj s SER 2 Ca 0.00 -0.86 -0.04 0.00 1.31 0.00 0.00 55.95 56.36 1pwj s SER 2 Cb 0.00 -2.19 0.06 0.00 0.21 0.00 0.00 66.02 64.10 1pwj s SER 2 CO 0.00 -0.52 2.73 0.47 0.41 0.00 0.00 173.24 176.33 1pwj n ASP 3 N 5.33 6.81 -3.70 2.44 9.92 -1.26 -4.86 116.55 131.23 1pwj n ASP 3 Ca -0.10 -3.15 -0.14 0.00 -0.53 0.00 0.00 54.79 50.87 1pwj n ASP 3 Cb 0.47 -1.28 -0.08 0.00 -0.64 0.00 0.00 41.12 39.59 1pwj n ASP 3 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 1pwj s ARG 4 N -1.40 0.70 -0.01 -1.24 0.52 -1.26 -4.56 118.95 111.70 1pwj s ARG 4 Ca 0.58 0.20 0.00 0.00 -0.52 0.00 0.00 55.73 56.00 1pwj s ARG 4 Cb 0.33 0.32 0.01 0.00 0.52 0.00 0.00 34.95 36.14 1pwj s ARG 4 CO -0.18 -0.17 0.60 0.36 0.02 0.00 0.00 175.30 175.93 1pwj n LYS 5 N 1.77 0.05 -1.74 3.54 2.85 -1.26 -5.04 118.16 118.33 1pwj n LYS 5 Ca -0.18 -0.58 0.00 0.00 -1.05 0.00 0.00 58.31 56.50 1pwj n LYS 5 Cb 0.56 0.48 0.00 0.00 -0.65 0.00 0.00 35.03 35.43 1pwj n LYS 5 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1pwj n ALA 6 N -0.06 -2.06 -3.55 0.58 0.00 -1.26 -5.02 120.51 109.14 1pwj n ALA 6 Ca -0.16 0.46 -0.22 0.00 0.00 0.00 0.00 53.44 53.52 1pwj n ALA 6 Cb 0.52 -1.42 -0.15 0.00 0.00 0.00 0.00 19.45 18.40 1pwj n ALA 6 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1pwj s VAL 7 N -2.30 -0.21 -0.15 0.00 1.01 -0.57 -5.00 120.40 113.19 1pwj s VAL 7 Ca 0.00 -0.13 -0.14 0.00 0.00 0.00 0.00 61.98 61.71 1pwj s VAL 7 Cb 0.00 -0.62 -0.05 0.00 0.00 0.00 0.00 36.38 35.72 1pwj s VAL 7 CO 0.00 -0.23 0.31 -0.63 0.00 0.00 0.00 175.10 174.55 1pwj s ILE 8 N 2.23 5.28 -0.18 2.22 1.01 -1.26 -1.48 121.20 129.02 1pwj s ILE 8 Ca 0.04 0.60 0.01 0.00 0.00 0.00 0.00 60.65 61.30 1pwj s ILE 8 Cb -0.16 -3.65 -0.22 0.00 0.01 0.00 0.00 42.46 38.45 1pwj s ILE 8 CO -0.10 0.40 0.09 0.29 0.00 0.00 0.00 174.94 175.62 1pwj n LYS 9 N 3.43 0.69 -3.60 2.79 5.02 -1.26 -4.91 118.16 120.33 1pwj n LYS 9 Ca -0.12 0.19 -0.18 0.00 -2.02 0.00 0.00 58.31 56.19 1pwj n LYS 9 Cb 0.52 -1.61 -0.14 0.00 -0.02 0.00 0.00 35.03 33.77 1pwj n LYS 9 CO 0.00 0.00 0.00 1.21 -0.52 0.00 0.00 177.40 178.09 1pwj s ASN 10 N -6.58 1.03 -0.17 4.39 3.84 -1.26 -5.12 114.94 111.07 1pwj s ASN 10 Ca -0.25 0.11 -0.05 0.00 0.21 0.00 0.00 52.86 52.88 1pwj s ASN 10 Cb 0.08 0.34 -0.03 0.00 -0.55 0.00 0.00 41.25 41.08 1pwj s ASN 10 CO 0.70 -0.28 -0.01 0.00 -2.79 0.00 0.00 177.10 174.72 1pwj s ALA 11 N 2.31 3.05 0.00 1.71 0.00 -1.26 -2.96 121.76 124.61 1pwj s ALA 11 Ca 0.04 -0.87 0.00 0.00 0.00 0.00 0.00 51.96 51.13 1pwj s ALA 11 Cb -0.14 -1.67 0.00 0.00 0.00 0.00 0.00 23.12 21.31 1pwj s ALA 11 CO -0.09 0.08 0.02 -3.47 0.00 0.00 0.00 175.76 172.31 1pwj n ASP 12 N 3.78 0.04 -3.50 0.00 -0.08 -1.25 -4.91 116.55 110.64 1pwj n ASP 12 Ca -0.17 -0.57 -0.40 0.00 -1.51 0.00 0.00 54.79 52.14 1pwj n ASP 12 Cb 0.52 0.03 -0.01 0.00 2.34 0.00 0.00 41.12 44.01 1pwj n ASP 12 CO 0.00 0.00 0.00 0.80 0.12 0.00 0.00 177.20 178.12 1pwj n MET 13 N -0.03 4.13 -1.25 -0.67 1.56 -0.34 -4.61 117.12 115.90 1pwj n MET 13 Ca 0.00 -3.08 -0.11 0.00 -0.27 0.00 0.00 57.70 54.24 1pwj n MET 13 Cb 0.13 -2.75 -0.05 0.00 2.15 0.00 0.00 33.22 32.70 1pwj n MET 13 CO 0.00 0.00 0.00 -1.13 -0.73 0.00 0.00 175.97 174.11 1pwj n SER 14 N 2.76 -3.67 0.00 6.12 3.41 -1.26 -2.73 113.62 118.25 1pwj n SER 14 Ca 0.63 0.27 0.00 0.00 -0.26 0.00 0.00 58.87 59.52 1pwj n SER 14 Cb 0.27 -3.18 0.00 0.00 -0.26 0.00 0.00 64.21 61.04 1pwj n SER 14 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 175.04 176.09 1pwj n GLU 15 N -1.40 0.00 -0.33 4.33 2.13 -1.26 -4.53 120.64 119.58 1pwj n GLU 15 Ca -0.11 0.00 0.16 0.00 0.66 0.00 0.00 57.16 57.87 1pwj n GLU 15 Cb 0.43 0.00 0.35 0.00 0.27 0.00 0.00 31.44 32.49 1pwj n GLU 15 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 1pwj h ASP 16 N 0.00 0.55 0.99 4.31 5.19 -2.00 1.08 116.42 126.54 1pwj h ASP 16 Ca 0.00 0.14 0.00 0.00 -0.62 0.00 0.00 57.03 56.55 1pwj h ASP 16 Cb 0.00 0.07 0.00 0.00 0.18 0.00 0.00 39.33 39.58 1pwj h ASP 16 CO 0.00 0.07 0.00 0.24 -3.12 0.00 0.00 179.24 176.43 1pwj h MET 17 N 0.52 0.00 -0.08 3.56 2.86 -1.75 0.16 114.93 120.20 1pwj h MET 17 Ca 0.61 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 58.23 1pwj h MET 17 Cb 1.15 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.81 1pwj h MET 17 CO -0.49 0.00 -0.03 1.96 1.06 0.00 0.00 176.91 179.40 1pwj h GLN 18 N 0.00 0.16 -0.17 1.72 1.08 0.10 0.58 115.11 118.58 1pwj h GLN 18 Ca 0.00 -0.07 -0.21 0.00 -1.45 0.00 0.00 58.65 56.92 1pwj h GLN 18 Cb 0.50 -0.01 0.01 0.00 -0.05 0.00 0.00 27.48 27.93 1pwj h GLN 18 CO 0.00 0.52 -0.72 1.96 -0.95 0.00 0.00 178.83 179.64 1pwj h GLN 19 N -0.21 0.76 0.28 1.46 4.20 -1.11 -2.35 115.11 118.14 1pwj h GLN 19 Ca 0.02 -0.58 -0.01 0.00 0.06 0.00 0.00 58.65 58.13 1pwj h GLN 19 Cb 0.47 0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.36 1pwj h GLN 19 CO 0.01 1.20 -0.14 0.22 -0.67 0.00 0.00 178.83 179.45 1pwj h ASP 20 N 0.53 -0.32 -0.74 1.46 3.58 -0.66 -2.58 116.42 117.68 1pwj h ASP 20 Ca -0.04 -0.18 0.11 0.00 0.42 0.00 0.00 57.03 57.35 1pwj h ASP 20 Cb 1.34 0.08 -0.08 0.00 1.72 0.00 0.00 39.33 42.39 1pwj h ASP 20 CO 0.15 0.03 0.35 0.00 -2.88 0.00 0.00 179.24 176.89 1pwj h ALA 21 N -0.12 1.05 0.03 -0.78 0.00 0.09 0.18 119.26 119.70 1pwj h ALA 21 Ca -0.04 0.08 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1pwj h ALA 21 Cb 0.48 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.23 1pwj h ALA 21 CO 0.06 -0.10 -0.24 0.28 0.00 0.00 0.00 179.25 179.26 1pwj h VAL 22 N 0.56 0.46 -0.14 0.00 2.07 -1.37 0.83 116.25 118.65 1pwj h VAL 22 Ca 0.38 0.00 -0.04 0.00 0.82 0.00 0.00 66.70 67.86 1pwj h VAL 22 Cb 0.48 0.46 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 1pwj h VAL 22 CO -0.32 0.00 -0.09 0.44 0.02 0.00 0.00 177.57 177.62 1pwj h ASP 23 N -0.39 0.20 0.35 0.57 3.32 -0.95 0.86 116.42 120.37 1pwj h ASP 23 Ca 0.05 -0.03 -0.13 0.00 0.02 0.00 0.00 57.03 56.94 1pwj h ASP 23 Cb 0.46 -0.05 -0.01 0.00 0.22 0.00 0.00 39.33 39.94 1pwj h ASP 23 CO -0.20 0.33 -0.53 0.00 -1.72 0.00 0.00 179.24 177.12 1pwj h ALA 25 N 1.29 0.60 0.02 0.00 0.00 0.21 -0.59 119.26 120.79 1pwj h ALA 25 Ca 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 54.91 54.21 1pwj h ALA 25 Cb 0.99 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.74 1pwj h ALA 25 CO 0.08 0.81 -0.34 1.15 0.00 0.00 0.00 179.25 180.95 1pwj h THR 26 N 0.00 1.56 0.00 0.00 2.02 0.11 -2.24 112.91 114.36 1pwj h THR 26 Ca -0.03 -2.09 -0.09 0.00 0.77 0.00 0.00 66.41 64.97 1pwj h THR 26 Cb 1.50 2.88 -0.01 0.00 -1.74 0.00 0.00 68.15 70.78 1pwj h THR 26 CO 0.08 0.58 -0.42 1.56 0.37 0.00 0.00 175.52 177.68 1pwj h GLN 27 N -0.49 0.00 -0.19 6.66 4.20 -0.49 -0.85 115.11 123.95 1pwj h GLN 27 Ca -0.05 0.00 -0.06 0.00 0.06 0.00 0.00 58.65 58.60 1pwj h GLN 27 Cb 1.13 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.91 1pwj h GLN 27 CO 0.07 0.42 -0.11 0.00 -0.67 0.00 0.00 178.83 178.54 1pwj h ALA 28 N 1.58 0.26 0.00 3.87 0.00 -1.12 0.24 119.26 124.09 1pwj h ALA 28 Ca -0.00 -0.30 -0.03 0.00 0.00 0.00 0.00 54.91 54.58 1pwj h ALA 28 Cb 0.90 -0.06 -0.00 0.00 0.00 0.00 0.00 17.79 18.62 1pwj h ALA 28 CO 0.05 0.11 -0.13 0.52 0.00 0.00 0.00 179.25 179.80 1pwj h MET 29 N 0.08 0.00 0.04 0.00 2.86 -1.31 0.13 114.93 116.72 1pwj h MET 29 Ca 0.04 0.00 -0.07 0.00 -2.06 0.00 0.00 59.70 57.61 1pwj h MET 29 Cb 0.61 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.27 1pwj h MET 29 CO 0.03 0.13 -0.31 1.49 1.06 0.00 0.00 176.91 179.32 1pwj h GLU 30 N 0.00 0.08 0.00 1.72 4.57 -1.00 -3.34 114.58 116.61 1pwj h GLU 30 Ca -0.00 -0.13 -0.12 0.00 -1.18 0.00 0.00 59.36 57.93 1pwj h GLU 30 Cb 0.89 0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 29.51 1pwj h GLU 30 CO 0.02 1.06 -0.57 0.87 -1.18 0.00 0.00 179.01 179.22 1pwj h LYS 31 N -0.83 0.00 -4.27 1.92 1.57 -0.57 -3.46 116.57 110.93 1pwj h LYS 31 Ca -0.06 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.58 1pwj h LYS 31 Cb 1.19 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 33.35 1pwj h LYS 31 CO 0.03 0.57 -0.64 0.71 -0.57 0.00 0.00 179.45 179.54 1pwj s TYR 32 N -3.28 0.61 0.00 -1.35 2.02 0.44 -5.06 117.35 110.73 1pwj s TYR 32 Ca 0.01 -1.09 0.17 0.00 -0.37 0.00 0.00 57.07 55.79 1pwj s TYR 32 Cb 0.10 -0.39 0.28 0.00 -0.40 0.00 0.00 41.96 41.55 1pwj s TYR 32 CO 0.74 -0.45 1.11 -1.71 -1.57 0.00 0.00 175.55 173.66 1pwj n ASN 33 N 0.02 0.33 0.00 2.29 2.85 -1.26 -3.54 115.26 115.94 1pwj n ASN 33 Ca -0.11 -1.99 0.00 0.00 -0.11 0.00 0.00 54.58 52.37 1pwj n ASN 33 Cb 0.62 -0.10 0.00 0.00 1.24 0.00 0.00 39.78 41.54 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 -2.11 0.00 0.00 177.26 174.77 1pwj n ILE 34 N 0.32 0.00 0.00 -1.44 5.41 -1.26 -5.08 119.36 117.31 1pwj n ILE 34 Ca -0.05 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.70 1pwj n ILE 34 Cb 0.99 -0.49 0.00 0.00 -0.71 0.00 0.00 39.64 39.43 1pwj n ILE 34 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1pwj n GLU 35 N -0.46 0.00 -0.01 0.38 0.28 -1.26 -4.99 120.64 114.57 1pwj n GLU 35 Ca 0.00 0.00 -0.18 0.00 -0.16 0.00 0.00 57.16 56.82 1pwj n GLU 35 Cb 0.00 0.00 -0.14 0.00 1.43 0.00 0.00 31.44 32.73 1pwj n GLU 35 CO 0.00 0.00 0.00 1.57 -0.16 0.00 0.00 177.13 178.54 1pwj h LYS 36 N 0.00 0.16 -0.15 3.44 2.10 -1.99 -3.22 116.57 116.91 1pwj h LYS 36 Ca 0.00 -0.27 0.04 0.00 -2.00 0.00 0.00 60.65 58.43 1pwj h LYS 36 Cb 0.00 0.10 -0.01 0.00 -0.90 0.00 0.00 32.23 31.42 1pwj h LYS 36 CO 0.00 1.13 0.16 -0.44 -2.00 0.00 0.00 179.45 178.29 1pwj h ASP 37 N -0.64 0.00 0.58 7.07 3.32 -1.98 -1.28 116.42 123.49 1pwj h ASP 37 Ca -0.14 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 56.88 1pwj h ASP 37 Cb 1.41 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.96 1pwj h ASP 37 CO 0.05 0.00 -0.28 0.40 -1.72 0.00 0.00 179.24 177.69 1pwj h ILE 38 N 0.00 0.06 0.00 0.35 1.08 -1.86 -1.55 117.51 115.59 1pwj h ILE 38 Ca 0.07 -0.43 -0.00 0.00 -0.39 0.00 0.00 64.86 64.11 1pwj h ILE 38 Cb 0.38 0.08 -0.00 0.00 -3.07 0.00 0.00 36.82 34.22 1pwj h ILE 38 CO -0.00 0.01 -0.00 0.00 -0.69 0.00 0.00 178.15 177.47 1pwj h ALA 39 N -1.14 1.03 0.13 1.87 0.00 -1.46 -1.85 119.26 117.84 1pwj h ALA 39 Ca -0.08 -0.00 -0.20 0.00 0.00 0.00 0.00 54.91 54.63 1pwj h ALA 39 Cb 0.61 -0.00 0.02 0.00 0.00 0.00 0.00 17.79 18.42 1pwj h ALA 39 CO 0.13 0.00 -0.85 0.00 0.00 0.00 0.00 179.25 178.53 1pwj h ALA 40 N 2.00 -0.07 0.00 0.00 0.00 -1.17 0.11 119.26 120.13 1pwj h ALA 40 Ca -0.00 -0.69 -0.07 0.00 0.00 0.00 0.00 54.91 54.14 1pwj h ALA 40 Cb 0.07 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1pwj h ALA 40 CO 0.00 0.41 -0.35 -0.92 0.00 0.00 0.00 179.25 178.39 1pwj h TYR 41 N -0.26 0.00 0.08 0.00 5.03 -0.73 0.78 116.97 121.87 1pwj h TYR 41 Ca -0.14 0.00 -0.16 0.00 2.58 0.00 0.00 58.73 61.01 1pwj h TYR 41 Cb 1.64 0.00 0.01 0.00 1.55 0.00 0.00 36.73 39.93 1pwj h TYR 41 CO 0.18 0.35 -0.75 0.82 -1.32 0.00 0.00 178.16 177.44 1pwj h ILE 42 N 0.00 1.44 -0.16 1.81 2.04 -1.41 -1.17 117.51 120.06 1pwj h ILE 42 Ca -0.00 -2.42 -0.08 0.00 1.00 0.00 0.00 64.86 63.35 1pwj h ILE 42 Cb 0.71 3.07 -0.01 0.00 -0.74 0.00 0.00 36.82 39.85 1pwj h ILE 42 CO 0.05 0.65 -0.27 0.50 0.00 0.00 0.00 178.15 179.08 1pwj h LYS 43 N -0.59 0.29 0.04 2.37 3.64 -0.67 -2.09 116.57 119.56 1pwj h LYS 43 Ca -0.16 -0.10 -0.23 0.00 -1.27 0.00 0.00 60.65 58.89 1pwj h LYS 43 Cb 1.46 -0.02 -0.02 0.00 -0.41 0.00 0.00 32.23 33.24 1pwj h LYS 43 CO 0.06 0.54 -1.08 0.87 -2.27 0.00 0.00 179.45 177.57 1pwj h LYS 44 N 0.26 0.08 -0.16 1.90 1.57 0.50 -0.67 116.57 120.04 1pwj h LYS 44 Ca 0.04 -0.13 -0.13 0.00 -1.87 0.00 0.00 60.65 58.56 1pwj h LYS 44 Cb 0.61 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.96 1pwj h LYS 44 CO 0.04 1.06 -0.44 1.49 -0.57 0.00 0.00 179.45 181.03 1pwj h GLU 45 N 0.02 0.39 0.09 3.15 4.22 -0.91 -1.32 114.58 120.22 1pwj h GLU 45 Ca -0.05 -0.21 -0.31 0.00 0.08 0.00 0.00 59.36 58.88 1pwj h GLU 45 Cb 1.83 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 31.07 1pwj h GLU 45 CO 0.15 0.76 -1.65 0.74 -2.18 0.00 0.00 179.01 176.84 1pwj h PHE 46 N 0.32 0.35 0.00 0.92 -1.00 -1.44 -3.37 116.94 112.72 1pwj h PHE 46 Ca 0.02 -0.26 -0.05 0.00 2.81 0.00 0.00 57.97 60.50 1pwj h PHE 46 Cb 0.91 -0.01 -0.01 0.00 3.61 0.00 0.00 35.95 40.45 1pwj h PHE 46 CO 0.03 1.65 -0.24 -0.44 -1.61 0.00 0.00 178.31 177.70 1pwj h ASP 47 N -0.31 0.00 -0.46 2.17 3.32 -1.19 0.17 116.42 120.11 1pwj h ASP 47 Ca -0.37 0.00 -0.20 0.00 0.02 0.00 0.00 57.03 56.48 1pwj h ASP 47 Cb 1.77 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 41.20 1pwj h ASP 47 CO 0.00 0.24 0.26 0.29 -1.72 0.00 0.00 179.24 178.31 1pwj n LYS 48 N -3.58 1.97 0.00 3.56 4.76 -0.50 -2.73 118.16 121.64 1pwj n LYS 48 Ca -0.01 -1.56 0.00 0.00 -2.87 0.00 0.00 58.31 53.87 1pwj n LYS 48 Cb 0.38 -1.68 0.00 0.00 -1.84 0.00 0.00 35.03 31.89 1pwj n LYS 48 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1pwj n LYS 49 N -0.19 0.00 -0.25 1.97 5.02 -1.05 -4.91 118.16 118.75 1pwj n LYS 49 Ca 0.27 0.00 0.11 0.00 -2.02 0.00 0.00 58.31 56.67 1pwj n LYS 49 Cb 1.02 -0.05 0.24 0.00 -0.02 0.00 0.00 35.03 36.22 1pwj n LYS 49 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1pwj n TYR 50 N -2.02 0.67 -1.45 2.13 4.02 0.55 -5.08 117.16 115.97 1pwj n TYR 50 Ca 0.00 -0.37 0.08 0.00 -0.01 0.00 0.00 57.90 57.59 1pwj n TYR 50 Cb 0.00 -0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 39.27 1pwj n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pwj n ASN 51 N 1.39 -7.86 -3.99 7.72 4.13 -1.11 -4.91 115.26 110.64 1pwj n ASN 51 Ca 0.20 1.63 -0.29 0.00 1.68 0.00 0.00 54.58 57.79 1pwj n ASN 51 Cb 0.57 -4.82 0.28 0.00 -1.54 0.00 0.00 39.78 34.27 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1pwj s PRO 52 N -4.86 -2.12 -0.22 3.52 0.04 -1.26 -4.72 135.00 125.38 1pwj s PRO 52 Ca 0.00 0.54 -0.01 0.00 0.04 0.00 0.00 61.00 61.57 1pwj s PRO 52 Cb 0.00 -1.44 0.02 0.00 0.04 0.00 0.00 34.50 33.12 1pwj s PRO 52 CO 0.00 -4.45 -0.11 0.99 0.04 0.00 0.00 177.00 173.48 1pwj s THR 53 N -2.29 2.63 0.14 1.26 2.01 -1.26 -5.10 115.64 113.04 1pwj s THR 53 Ca 0.69 -0.95 0.06 0.00 0.31 0.00 0.00 61.69 61.80 1pwj s THR 53 Cb -0.21 -2.25 -0.04 0.00 0.01 0.00 0.00 72.50 70.01 1pwj s THR 53 CO 0.63 0.34 0.04 0.26 -0.69 0.00 0.00 174.62 175.19 1pwj s TRP 54 N 1.32 2.98 -0.38 4.92 0.52 -1.26 -3.83 118.94 123.21 1pwj s TRP 54 Ca 0.02 -0.07 0.01 0.00 0.02 0.00 0.00 56.10 56.08 1pwj s TRP 54 Cb -0.15 -1.47 0.14 0.00 -1.15 0.00 0.00 33.47 30.84 1pwj s TRP 54 CO -0.07 0.51 0.23 -1.58 0.02 0.00 0.00 176.95 176.05 1pwj s HIS 55 N -1.59 1.16 -0.14 -1.98 2.46 -0.48 -4.99 115.29 109.73 1pwj s HIS 55 Ca 0.28 -1.92 -0.27 0.00 0.47 0.00 0.00 55.06 53.61 1pwj s HIS 55 Cb -0.10 -1.24 -0.01 0.00 -0.13 0.00 0.00 32.58 31.09 1pwj s HIS 55 CO 0.20 -0.81 0.92 0.00 -2.47 0.00 0.00 174.74 172.57 1pwj s ILE 57 N 2.06 4.86 -0.50 0.00 -1.09 0.12 -4.83 121.20 121.81 1pwj s ILE 57 Ca 0.43 0.47 0.05 0.00 -2.23 0.00 0.00 60.65 59.37 1pwj s ILE 57 Cb -0.17 -3.71 0.19 0.00 -1.58 0.00 0.00 42.46 37.19 1pwj s ILE 57 CO 0.15 -0.39 0.46 0.52 -1.23 0.00 0.00 174.94 174.45 1pwj n VAL 58 N -1.00 -0.07 0.00 2.92 0.31 -1.26 -1.75 118.33 117.48 1pwj n VAL 58 Ca 0.01 -4.07 0.00 0.00 -0.01 0.00 0.00 64.34 60.27 1pwj n VAL 58 Cb 0.54 -1.89 0.00 0.00 -0.91 0.00 0.00 33.84 31.58 1pwj n VAL 58 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pwj n GLY 59 N 2.13 -2.25 1.29 2.92 0.00 -0.81 -4.95 105.19 103.52 1pwj n GLY 59 Ca 0.26 0.72 0.00 0.00 0.00 0.00 0.00 46.02 47.00 1pwj n GLY 59 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1pwj n ARG 60 N -0.66 0.00 -0.22 1.61 1.85 -0.85 0.48 116.66 118.87 1pwj n ARG 60 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 57.85 56.85 1pwj n ARG 60 Cb 0.00 0.00 -0.00 0.00 -1.05 0.00 0.00 32.46 31.41 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 -0.01 0.00 0.00 177.63 177.89 1pwj n ASN 61 N -2.24 -0.04 0.19 2.89 2.04 -1.26 -4.80 115.26 112.04 1pwj n ASN 61 Ca 0.00 -0.37 0.14 0.00 -0.44 0.00 0.00 54.58 53.91 1pwj n ASN 61 Cb 0.00 0.01 0.55 0.00 -2.53 0.00 0.00 39.78 37.81 1pwj n ASN 61 CO 0.00 0.00 0.00 2.19 -0.44 0.00 0.00 177.26 179.01 1pwj h PHE 62 N 0.00 0.00 0.08 -2.53 -5.15 -1.94 -3.24 116.94 104.15 1pwj h PHE 62 Ca -0.02 0.00 0.02 0.00 -0.20 0.00 0.00 57.97 57.77 1pwj h PHE 62 Cb 0.38 0.00 -0.03 0.00 0.22 0.00 0.00 35.95 36.53 1pwj h PHE 62 CO -0.09 0.00 -0.18 0.78 -2.00 0.00 0.00 178.31 176.82 1pwj h GLY 63 N 2.42 -0.31 -6.42 6.09 0.00 -1.99 -3.46 103.07 99.40 1pwj h GLY 63 Ca 0.00 0.21 -0.49 0.00 0.00 0.00 0.00 47.33 47.06 1pwj h GLY 63 CO 0.00 -0.17 -0.86 1.44 0.00 0.00 0.00 176.54 176.95 1pwj n SER 64 N -5.31 -1.13 -2.82 0.19 7.64 -1.23 -4.90 113.62 106.07 1pwj n SER 64 Ca -0.06 -0.95 -0.11 0.00 1.01 0.00 0.00 58.87 58.76 1pwj n SER 64 Cb 0.22 -3.31 0.05 0.00 -1.01 0.00 0.00 64.21 60.16 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pwj n TYR 65 N -4.39 -2.66 0.05 1.43 9.36 -1.26 -4.99 117.16 114.70 1pwj n TYR 65 Ca -0.24 -2.20 0.00 0.00 3.32 0.00 0.00 57.90 58.78 1pwj n TYR 65 Cb 0.65 1.26 0.00 0.00 -0.63 0.00 0.00 39.34 40.63 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 1pwj n VAL 66 N 1.12 0.35 0.17 2.97 0.31 -1.26 -4.79 118.33 117.20 1pwj n VAL 66 Ca 0.10 0.12 0.18 0.00 -0.01 0.00 0.00 64.34 64.73 1pwj n VAL 66 Cb 0.64 -1.06 0.80 0.00 -0.91 0.00 0.00 33.84 33.31 1pwj n VAL 66 CO 0.00 0.00 0.00 0.74 -1.32 0.00 0.00 176.83 176.25 1pwj h THR 67 N 0.00 0.40 -1.95 2.52 2.02 -1.97 -1.53 112.91 112.39 1pwj h THR 67 Ca 0.00 0.00 0.57 0.00 0.77 0.00 0.00 66.41 67.75 1pwj h THR 67 Cb 0.25 0.75 -0.08 0.00 -1.74 0.00 0.00 68.15 67.33 1pwj h THR 67 CO 0.00 0.00 1.40 0.45 0.37 0.00 0.00 175.52 177.74 1pwj h HIS 68 N 0.00 0.04 0.00 3.16 -0.00 -1.96 -3.22 115.15 113.17 1pwj h HIS 68 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.50 1pwj h HIS 68 Cb 0.73 -0.01 0.00 0.00 -0.00 0.00 0.00 27.41 28.14 1pwj h HIS 68 CO 0.00 -0.02 -0.23 0.39 -0.00 0.00 0.00 177.93 178.06 1pwj n GLU 69 N -3.99 0.00 -0.91 2.45 -0.58 -0.89 -4.99 120.64 111.72 1pwj n GLU 69 Ca 0.45 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 57.19 1pwj n GLU 69 Cb 2.00 -0.21 0.00 0.00 -0.57 0.00 0.00 31.44 32.66 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1pwj n THR 70 N -2.46 0.00 -0.56 2.62 -1.04 -0.63 -4.84 114.28 107.37 1pwj n THR 70 Ca 0.00 0.00 0.46 0.00 -2.04 0.00 0.00 64.05 62.47 1pwj n THR 70 Cb 0.12 -0.36 0.78 0.00 -1.82 0.00 0.00 70.33 69.04 1pwj n THR 70 CO 0.00 0.00 0.00 0.50 -0.64 0.00 0.00 175.07 174.93 1pwj h LYS 71 N 0.98 0.00 0.00 -2.82 1.63 -1.84 -3.41 116.57 111.11 1pwj h LYS 71 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1pwj h LYS 71 Cb 0.27 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.90 1pwj h LYS 71 CO 0.00 0.00 0.00 -2.39 -3.45 0.00 0.00 179.45 173.61 1pwj n HIS 72 N -3.95 0.00 -4.10 1.91 1.44 -1.26 -4.99 115.22 104.27 1pwj n HIS 72 Ca 0.37 0.00 -0.07 0.00 -2.01 0.00 0.00 57.72 56.02 1pwj n HIS 72 Cb 1.76 0.00 -0.01 0.00 0.12 0.00 0.00 29.99 31.86 1pwj n HIS 72 CO 0.00 0.00 0.00 1.97 -2.81 0.00 0.00 176.34 175.50 1pwj n PHE 73 N 0.00 0.08 -3.15 -1.40 -1.74 -1.26 -1.94 117.46 108.05 1pwj n PHE 73 Ca 0.00 -0.51 0.05 0.00 -0.56 0.00 0.00 57.45 56.43 1pwj n PHE 73 Cb 0.00 -0.07 -0.01 0.00 1.52 0.00 0.00 39.48 40.92 1pwj n PHE 73 CO 0.00 0.00 0.00 -1.50 -0.56 0.00 0.00 176.76 174.70 1pwj s ILE 74 N -1.29 -0.38 0.00 1.97 2.07 0.20 -1.20 121.20 122.57 1pwj s ILE 74 Ca 0.01 0.00 -0.10 0.00 -1.41 0.00 0.00 60.65 59.14 1pwj s ILE 74 Cb -0.00 -0.91 -0.05 0.00 0.13 0.00 0.00 42.46 41.63 1pwj s ILE 74 CO 0.00 0.00 0.33 -0.31 -1.91 0.00 0.00 174.94 173.05 1pwj s TYR 75 N 2.95 3.63 -0.28 3.50 2.02 -1.16 -1.91 117.35 126.09 1pwj s TYR 75 Ca 0.04 0.76 -0.22 0.00 -0.37 0.00 0.00 57.07 57.28 1pwj s TYR 75 Cb -0.10 -2.12 0.13 0.00 -0.40 0.00 0.00 41.96 39.47 1pwj s TYR 75 CO -0.13 0.62 1.02 -0.59 -1.57 0.00 0.00 175.55 174.90 1pwj s PHE 76 N -1.21 -0.50 0.11 2.71 -0.12 -0.81 -4.02 117.98 114.14 1pwj s PHE 76 Ca 0.26 1.15 0.08 0.00 -0.05 0.00 0.00 56.93 58.37 1pwj s PHE 76 Cb -0.14 0.37 -0.04 0.00 -0.63 0.00 0.00 43.02 42.58 1pwj s PHE 76 CO 0.14 -0.24 -0.20 1.52 -0.05 0.00 0.00 175.22 176.38 1pwj s TYR 77 N 0.55 1.75 -0.33 3.49 1.13 -0.55 0.61 117.35 124.00 1pwj s TYR 77 Ca -0.00 -0.43 -0.01 0.00 -1.41 0.00 0.00 57.07 55.21 1pwj s TYR 77 Cb -0.05 -0.94 0.07 0.00 -1.10 0.00 0.00 41.96 39.94 1pwj s TYR 77 CO -0.09 0.22 0.06 -0.51 -2.51 0.00 0.00 175.55 172.72 1pwj s LEU 78 N -2.06 4.35 0.00 -3.49 1.43 0.11 -1.52 118.68 117.51 1pwj s LEU 78 Ca 0.08 -1.59 0.00 0.00 -1.03 0.00 0.00 54.13 51.59 1pwj s LEU 78 Cb -0.09 -1.73 0.00 0.00 0.03 0.00 0.00 46.19 44.40 1pwj s LEU 78 CO 0.05 -0.35 0.00 0.61 0.23 0.00 0.00 176.35 176.89 1pwj n GLY 79 N 4.56 1.28 0.32 -3.19 0.00 -1.26 -2.00 105.19 104.90 1pwj n GLY 79 Ca -0.08 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.23 1pwj n GLY 79 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pwj n GLN 80 N 0.00 0.00 -3.99 1.61 0.00 -1.26 -5.05 117.38 108.69 1pwj n GLN 80 Ca 0.00 -0.73 -0.31 0.00 0.00 0.00 0.00 57.00 55.97 1pwj n GLN 80 Cb 0.00 -0.44 -0.16 0.00 0.00 0.00 0.00 30.24 29.64 1pwj n GLN 80 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.06 177.14 1pwj s VAL 81 N 0.00 1.71 -0.32 -0.39 1.01 -0.85 -4.95 120.40 116.61 1pwj s VAL 81 Ca 0.00 -1.21 -0.17 0.00 0.00 0.00 0.00 61.98 60.60 1pwj s VAL 81 Cb 0.00 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.51 1pwj s VAL 81 CO 0.00 0.03 0.44 0.00 0.00 0.00 0.00 175.10 175.57 1pwj s ALA 82 N 1.34 3.51 -0.08 5.51 0.00 0.18 0.10 121.76 132.32 1pwj s ALA 82 Ca -0.04 -0.97 -0.13 0.00 0.00 0.00 0.00 51.96 50.81 1pwj s ALA 82 Cb -0.18 -2.88 -0.05 0.00 0.00 0.00 0.00 23.12 20.01 1pwj s ALA 82 CO -0.07 -1.00 0.33 0.42 0.00 0.00 0.00 175.76 175.45 1pwj s ILE 83 N 2.22 5.20 -0.34 0.00 1.09 0.20 -1.93 121.20 127.64 1pwj s ILE 83 Ca 0.16 0.66 0.03 0.00 -1.10 0.00 0.00 60.65 60.40 1pwj s ILE 83 Cb -0.16 -3.64 0.10 0.00 -1.06 0.00 0.00 42.46 37.70 1pwj s ILE 83 CO 0.12 0.51 0.05 -0.76 -0.10 0.00 0.00 174.94 174.76 1pwj s LEU 84 N -0.51 4.70 -0.10 2.97 1.02 -0.72 -1.92 118.68 124.12 1pwj s LEU 84 Ca 0.20 -2.08 -0.10 0.00 0.02 0.00 0.00 54.13 52.17 1pwj s LEU 84 Cb -0.15 -1.64 -0.05 0.00 0.02 0.00 0.00 46.19 44.38 1pwj s LEU 84 CO 0.09 -0.38 0.22 -0.22 0.02 0.00 0.00 176.35 176.08 1pwj s LEU 85 N 0.94 4.37 -0.20 1.79 2.96 -0.80 0.11 118.68 127.84 1pwj s LEU 85 Ca 0.09 0.57 -0.31 0.00 -0.22 0.00 0.00 54.13 54.26 1pwj s LEU 85 Cb -0.19 -2.23 0.15 0.00 0.50 0.00 0.00 46.19 44.41 1pwj s LEU 85 CO -0.07 0.33 1.18 0.72 -1.32 0.00 0.00 176.35 177.18 1pwj s PHE 86 N -0.71 -0.18 -0.95 5.38 -0.12 -1.26 0.60 117.98 120.74 1pwj s PHE 86 Ca 0.17 0.25 -0.07 0.00 -0.05 0.00 0.00 56.93 57.23 1pwj s PHE 86 Cb -0.13 0.49 0.24 0.00 -0.63 0.00 0.00 43.02 42.99 1pwj s PHE 86 CO 0.06 -0.20 0.88 0.21 -0.05 0.00 0.00 175.22 176.11 1pwj s LYS 87 N -1.57 3.63 -1.48 1.99 2.36 -0.82 -1.39 119.74 122.47 1pwj s LYS 87 Ca 0.06 -3.06 -0.10 0.00 -2.55 0.00 0.00 55.97 50.32 1pwj s LYS 87 Cb -0.01 -4.25 0.02 0.00 -1.05 0.00 0.00 37.83 32.54 1pwj s LYS 87 CO -0.04 -1.25 2.55 0.43 1.55 0.00 0.00 175.35 178.59 1pwj n SER 88 N 2.84 7.19 0.00 1.43 7.64 -1.25 -4.31 113.62 127.16 1pwj n SER 88 Ca 0.20 -2.83 0.00 0.00 1.01 0.00 0.00 58.87 57.25 1pwj n SER 88 Cb 0.39 -1.52 0.00 0.00 -1.01 0.00 0.00 64.21 62.07 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64