#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 6.42 -0.46 7.83 1.04 -1.26 -4.92 113.70 122.35 1pwj s SER 2 Ca 0.00 2.65 0.05 0.00 0.48 0.00 0.00 55.95 59.13 1pwj s SER 2 Cb 0.00 -2.53 0.18 0.00 0.10 0.00 0.00 66.02 63.77 1pwj s SER 2 CO 0.00 -1.08 0.53 0.47 0.98 0.00 0.00 173.24 174.14 1pwj n ASP 3 N 7.66 -1.93 -0.93 7.02 8.00 -1.26 -4.96 116.55 130.15 1pwj n ASP 3 Ca 0.20 -2.64 0.05 0.00 0.71 0.00 0.00 54.79 53.11 1pwj n ASP 3 Cb 0.41 0.57 0.10 0.00 -0.02 0.00 0.00 41.12 42.19 1pwj n ASP 3 CO 0.00 0.00 0.00 -2.11 -0.39 0.00 0.00 177.20 174.70 1pwj n ARG 4 N 2.87 0.74 -1.15 -1.24 1.85 -1.26 -2.42 116.66 116.05 1pwj n ARG 4 Ca 0.24 -2.48 -0.20 0.00 -1.00 0.00 0.00 57.85 54.41 1pwj n ARG 4 Cb 0.52 -0.82 0.17 0.00 -1.05 0.00 0.00 32.46 31.28 1pwj n ARG 4 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 1pwj n LYS 5 N -0.36 2.23 -1.53 2.89 2.85 -1.26 -4.80 118.16 118.18 1pwj n LYS 5 Ca 0.11 -3.13 0.00 0.00 -1.05 0.00 0.00 58.31 54.25 1pwj n LYS 5 Cb 0.88 -2.10 0.00 0.00 -0.65 0.00 0.00 35.03 33.16 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 -1.11 -2.06 -3.06 0.58 0.00 -1.26 -5.07 120.51 108.53 1pwj n ALA 6 Ca 0.53 0.41 -0.12 0.00 0.00 0.00 0.00 53.44 54.26 1pwj n ALA 6 Cb 1.37 -1.32 -0.08 0.00 0.00 0.00 0.00 19.45 19.42 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 -2.50 0.08 -0.15 0.00 1.01 0.07 -5.01 120.40 113.89 1pwj s VAL 7 Ca 0.00 -0.64 -0.01 0.00 0.00 0.00 0.00 61.98 61.33 1pwj s VAL 7 Cb 0.00 -0.86 0.04 0.00 0.00 0.00 0.00 36.38 35.56 1pwj s VAL 7 CO 0.00 -0.35 -0.04 -0.63 0.00 0.00 0.00 175.10 174.08 1pwj s ILE 8 N -2.25 0.96 0.10 2.22 1.01 -1.26 0.13 121.20 122.09 1pwj s ILE 8 Ca -0.07 -0.50 0.06 0.00 0.00 0.00 0.00 60.65 60.14 1pwj s ILE 8 Cb -0.02 -1.15 -0.22 0.00 0.01 0.00 0.00 42.46 41.08 1pwj s ILE 8 CO -0.01 0.14 1.20 0.50 0.00 0.00 0.00 174.94 176.76 1pwj h LYS 9 N 8.16 0.03 -2.08 2.79 1.63 -1.93 -3.47 116.57 121.71 1pwj h LYS 9 Ca -0.23 -0.06 -0.01 0.00 -0.85 0.00 0.00 60.65 59.49 1pwj h LYS 9 Cb 1.12 0.02 -0.22 0.00 -0.60 0.00 0.00 32.23 32.55 1pwj h LYS 9 CO 0.38 0.98 0.02 1.21 -3.45 0.00 0.00 179.45 178.59 1pwj s ASN 10 N -6.71 -0.84 -0.13 4.20 2.47 -1.24 -5.09 114.94 107.61 1pwj s ASN 10 Ca -0.00 1.42 0.01 0.00 0.42 0.00 0.00 52.86 54.72 1pwj s ASN 10 Cb 0.09 1.35 -0.01 0.00 -1.45 0.00 0.00 41.25 41.23 1pwj s ASN 10 CO 0.83 -0.24 -0.18 0.00 -3.72 0.00 0.00 177.10 173.79 1pwj s ALA 11 N 1.19 2.42 0.00 1.71 0.00 -1.26 -1.46 121.76 124.35 1pwj s ALA 11 Ca -0.07 -0.97 0.00 0.00 0.00 0.00 0.00 51.96 50.93 1pwj s ALA 11 Cb -0.05 -1.07 0.00 0.00 0.00 0.00 0.00 23.12 22.00 1pwj s ALA 11 CO -0.12 0.18 0.00 -3.47 0.00 0.00 0.00 175.76 172.34 1pwj n ASP 12 N 3.69 2.66 -2.45 0.00 -0.08 -1.20 -4.78 116.55 114.38 1pwj n ASP 12 Ca -0.19 -0.18 -0.25 0.00 -1.51 0.00 0.00 54.79 52.67 1pwj n ASP 12 Cb 0.52 0.88 -0.08 0.00 2.34 0.00 0.00 41.12 44.79 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 -1.15 2.44 0.00 -0.67 1.56 0.27 -4.57 117.12 115.00 1pwj n MET 13 Ca 0.00 -2.14 0.00 0.00 -0.27 0.00 0.00 57.70 55.29 1pwj n MET 13 Cb 0.00 -2.15 0.00 0.00 2.15 0.00 0.00 33.22 33.22 1pwj n MET 13 CO 0.00 0.00 0.00 0.43 -0.73 0.00 0.00 175.97 175.67 1pwj n SER 14 N 1.25 0.00 0.00 6.12 7.64 -1.26 -3.45 113.62 123.91 1pwj n SER 14 Ca 0.49 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.37 1pwj n SER 14 Cb 0.60 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.80 1pwj n SER 14 CO 0.00 0.00 0.00 1.21 -3.01 0.00 0.00 175.04 173.24 1pwj n GLU 15 N 0.00 0.00 -0.34 1.43 0.00 -1.26 -5.00 120.64 115.47 1pwj n GLU 15 Ca 0.00 0.00 0.11 0.00 0.00 0.00 0.00 57.16 57.27 1pwj n GLU 15 Cb 0.00 0.00 0.29 0.00 0.00 0.00 0.00 31.44 31.73 1pwj n GLU 15 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.13 177.51 1pwj h ASP 16 N 0.00 0.70 1.14 4.31 3.04 -2.01 0.55 116.42 124.16 1pwj h ASP 16 Ca 0.00 0.10 0.00 0.00 -3.24 0.00 0.00 57.03 53.89 1pwj h ASP 16 Cb 0.00 -0.02 0.00 0.00 -1.04 0.00 0.00 39.33 38.27 1pwj h ASP 16 CO 0.00 0.25 0.00 -0.03 -2.04 0.00 0.00 179.24 177.42 1pwj h MET 17 N 0.72 0.00 -0.10 4.15 4.05 -1.95 -0.65 114.93 121.16 1pwj h MET 17 Ca 0.55 0.00 -0.02 0.00 -0.28 0.00 0.00 59.70 59.95 1pwj h MET 17 Cb 0.84 0.00 -0.00 0.00 -0.80 0.00 0.00 31.60 31.64 1pwj h MET 17 CO -0.38 0.00 -0.01 1.96 0.23 0.00 0.00 176.91 178.71 1pwj h GLN 18 N 0.00 0.17 -0.33 0.39 1.08 -0.17 1.04 115.11 117.29 1pwj h GLN 18 Ca 0.00 -0.06 -0.15 0.00 -1.45 0.00 0.00 58.65 56.99 1pwj h GLN 18 Cb 0.57 -0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 27.98 1pwj h GLN 18 CO 0.00 0.44 -0.40 1.96 -0.95 0.00 0.00 178.83 179.88 1pwj h GLN 19 N -0.12 0.82 0.24 1.46 4.20 -1.20 -2.19 115.11 118.32 1pwj h GLN 19 Ca 0.03 -0.43 -0.01 0.00 0.06 0.00 0.00 58.65 58.29 1pwj h GLN 19 Cb 0.37 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.17 1pwj h GLN 19 CO 0.01 1.07 -0.12 -0.44 -0.67 0.00 0.00 178.83 178.68 1pwj h ASP 20 N 0.66 -0.28 -0.80 1.46 5.19 -1.00 -2.46 116.42 119.19 1pwj h ASP 20 Ca 0.05 0.01 0.19 0.00 -0.62 0.00 0.00 57.03 56.66 1pwj h ASP 20 Cb 0.97 0.07 -0.12 0.00 0.18 0.00 0.00 39.33 40.43 1pwj h ASP 20 CO 0.09 -0.01 0.23 0.00 -3.12 0.00 0.00 179.24 176.43 1pwj h ALA 21 N -1.48 1.11 0.33 3.45 0.00 0.10 0.53 119.26 123.30 1pwj h ALA 21 Ca -0.03 0.18 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1pwj h ALA 21 Cb 0.25 0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1pwj h ALA 21 CO 0.05 -0.36 -0.16 0.28 0.00 0.00 0.00 179.25 179.07 1pwj h VAL 22 N 0.28 0.69 0.00 0.00 2.07 -1.49 0.19 116.25 117.98 1pwj h VAL 22 Ca 0.47 -0.06 -0.04 0.00 0.82 0.00 0.00 66.70 67.90 1pwj h VAL 22 Cb 0.86 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 31.34 1pwj h VAL 22 CO -0.55 0.01 -0.18 -0.78 0.02 0.00 0.00 177.57 176.09 1pwj h ASP 23 N -0.47 0.00 0.47 0.57 1.82 -0.74 0.62 116.42 118.69 1pwj h ASP 23 Ca -0.04 0.00 -0.13 0.00 -0.39 0.00 0.00 57.03 56.46 1pwj h ASP 23 Cb 0.36 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.35 1pwj h ASP 23 CO 0.07 0.18 -0.59 0.00 -1.61 0.00 0.00 179.24 177.30 1pwj h ALA 25 N 1.30 0.68 0.19 0.00 0.00 0.84 -0.91 119.26 121.37 1pwj h ALA 25 Ca -0.01 -0.47 -0.26 0.00 0.00 0.00 0.00 54.91 54.17 1pwj h ALA 25 Cb 1.07 0.03 0.03 0.00 0.00 0.00 0.00 17.79 18.91 1pwj h ALA 25 CO 0.08 0.59 -1.15 1.15 0.00 0.00 0.00 179.25 179.92 1pwj h THR 26 N 0.00 1.37 0.00 0.00 2.02 0.51 -2.27 112.91 114.53 1pwj h THR 26 Ca -0.04 -2.59 -0.15 0.00 0.77 0.00 0.00 66.41 64.40 1pwj h THR 26 Cb 1.37 3.09 -0.02 0.00 -1.74 0.00 0.00 68.15 70.85 1pwj h THR 26 CO 0.05 0.76 -0.69 -0.61 0.37 0.00 0.00 175.52 175.40 1pwj h GLN 27 N -0.15 0.00 -0.09 6.66 4.15 -0.38 -0.64 115.11 124.67 1pwj h GLN 27 Ca -0.21 0.00 -0.05 0.00 0.77 0.00 0.00 58.65 59.16 1pwj h GLN 27 Cb 1.88 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 29.56 1pwj h GLN 27 CO 0.20 0.69 -0.14 0.00 -1.93 0.00 0.00 178.83 177.65 1pwj h ALA 28 N 1.31 0.14 0.00 3.38 0.00 -1.23 0.24 119.26 123.09 1pwj h ALA 28 Ca -0.01 -0.33 -0.05 0.00 0.00 0.00 0.00 54.91 54.51 1pwj h ALA 28 Cb 1.30 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1pwj h ALA 28 CO 0.09 0.02 -0.26 0.52 0.00 0.00 0.00 179.25 179.62 1pwj h MET 29 N -0.20 0.00 0.02 0.00 2.86 -1.43 0.64 114.93 116.81 1pwj h MET 29 Ca 0.01 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1pwj h MET 29 Cb 0.70 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.36 1pwj h MET 29 CO 0.03 0.26 -0.01 1.49 1.06 0.00 0.00 176.91 179.74 1pwj h GLU 30 N 0.00 -0.02 0.00 1.72 4.57 -1.05 -3.34 114.58 116.46 1pwj h GLU 30 Ca -0.00 0.00 -0.11 0.00 -1.18 0.00 0.00 59.36 58.07 1pwj h GLU 30 Cb 0.91 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.49 1pwj h GLU 30 CO 0.03 0.76 -0.59 0.87 -1.18 0.00 0.00 179.01 178.90 1pwj h LYS 31 N -0.89 0.00 -4.82 1.92 1.57 -0.99 -3.47 116.57 109.89 1pwj h LYS 31 Ca -0.00 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.46 1pwj h LYS 31 Cb 0.79 0.00 -0.15 0.00 0.08 0.00 0.00 32.23 32.95 1pwj h LYS 31 CO 0.00 0.45 -0.62 0.71 -0.57 0.00 0.00 179.45 179.41 1pwj s TYR 32 N -2.97 1.41 -0.37 -1.35 2.02 0.22 -5.06 117.35 111.25 1pwj s TYR 32 Ca 0.03 -1.18 0.11 0.00 -0.37 0.00 0.00 57.07 55.67 1pwj s TYR 32 Cb 0.08 -0.81 0.40 0.00 -0.40 0.00 0.00 41.96 41.23 1pwj s TYR 32 CO 0.75 -0.36 1.44 0.27 -1.57 0.00 0.00 175.55 176.08 1pwj n ASN 33 N -0.39 -1.55 0.02 2.29 0.23 -1.26 -3.52 115.26 111.08 1pwj n ASN 33 Ca -0.01 -2.34 0.11 0.00 -0.53 0.00 0.00 54.58 51.81 1pwj n ASN 33 Cb 0.66 0.79 -0.08 0.00 -2.08 0.00 0.00 39.78 39.07 1pwj n ASN 33 CO 0.00 0.00 0.00 -0.38 -0.93 0.00 0.00 177.26 175.95 1pwj n ILE 34 N -1.06 0.13 0.00 1.53 5.41 -1.26 -4.99 119.36 119.12 1pwj n ILE 34 Ca -0.10 -0.34 0.00 0.00 1.00 0.00 0.00 62.75 63.31 1pwj n ILE 34 Cb 0.86 0.18 0.00 0.00 -0.71 0.00 0.00 39.64 39.97 1pwj n ILE 34 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1pwj n GLU 35 N -2.10 0.00 0.09 0.38 1.02 -1.26 -4.43 120.64 114.35 1pwj n GLU 35 Ca -0.00 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.92 1pwj n GLU 35 Cb 0.49 0.00 -0.15 0.00 -0.02 0.00 0.00 31.44 31.76 1pwj n GLU 35 CO 0.00 0.00 0.00 1.57 1.18 0.00 0.00 177.13 179.88 1pwj h LYS 36 N 0.00 0.43 0.00 3.49 5.09 -1.98 -3.12 116.57 120.48 1pwj h LYS 36 Ca 0.00 -0.70 0.00 0.00 0.09 0.00 0.00 60.65 60.04 1pwj h LYS 36 Cb 0.00 0.26 0.00 0.00 0.10 0.00 0.00 32.23 32.59 1pwj h LYS 36 CO 0.00 1.33 0.00 -0.44 -2.09 0.00 0.00 179.45 178.25 1pwj h ASP 37 N -0.10 0.00 0.16 7.07 3.32 -1.99 -2.91 116.42 121.97 1pwj h ASP 37 Ca -0.19 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 56.85 1pwj h ASP 37 Cb 1.86 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.41 1pwj h ASP 37 CO 0.21 0.00 -0.08 0.40 -1.72 0.00 0.00 179.24 178.05 1pwj h ILE 38 N 0.00 0.89 -0.11 0.35 1.08 -1.88 -1.77 117.51 116.06 1pwj h ILE 38 Ca 0.00 -1.11 0.03 0.00 -0.39 0.00 0.00 64.86 63.39 1pwj h ILE 38 Cb 0.40 1.47 -0.00 0.00 -3.07 0.00 0.00 36.82 35.62 1pwj h ILE 38 CO 0.00 0.22 0.10 0.00 -0.69 0.00 0.00 178.15 177.79 1pwj h ALA 39 N -0.24 1.82 0.12 1.87 0.00 -1.47 -0.93 119.26 120.44 1pwj h ALA 39 Ca -0.02 -0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.60 1pwj h ALA 39 Cb 0.53 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.35 1pwj h ALA 39 CO 0.04 -0.16 -1.22 0.00 0.00 0.00 0.00 179.25 177.90 1pwj h ALA 40 N 1.90 0.06 0.00 0.00 0.00 -1.49 -2.39 119.26 117.34 1pwj h ALA 40 Ca 0.05 -0.79 -0.04 0.00 0.00 0.00 0.00 54.91 54.13 1pwj h ALA 40 Cb 0.26 0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1pwj h ALA 40 CO -0.00 0.77 -0.20 -0.92 0.00 0.00 0.00 179.25 178.90 1pwj h TYR 41 N 0.21 0.00 0.04 0.00 5.03 -0.28 0.64 116.97 122.61 1pwj h TYR 41 Ca -0.17 0.00 -0.00 0.00 2.58 0.00 0.00 58.73 61.14 1pwj h TYR 41 Cb 1.90 0.00 0.00 0.00 1.55 0.00 0.00 36.73 40.18 1pwj h TYR 41 CO 0.10 0.20 -0.02 0.82 -1.32 0.00 0.00 178.16 177.94 1pwj h ILE 42 N 0.00 1.15 -0.37 1.81 2.04 -1.28 -2.23 117.51 118.64 1pwj h ILE 42 Ca -0.00 -1.70 -0.08 0.00 1.00 0.00 0.00 64.86 64.07 1pwj h ILE 42 Cb 0.59 2.11 -0.02 0.00 -0.74 0.00 0.00 36.82 38.76 1pwj h ILE 42 CO 0.03 0.37 -0.11 0.07 0.00 0.00 0.00 178.15 178.50 1pwj h LYS 43 N -0.94 0.64 -0.25 2.37 2.10 -1.35 -2.50 116.57 116.64 1pwj h LYS 43 Ca -0.00 -0.20 -0.01 0.00 -2.00 0.00 0.00 60.65 58.44 1pwj h LYS 43 Cb 0.64 -0.06 -0.01 0.00 -0.90 0.00 0.00 32.23 31.89 1pwj h LYS 43 CO 0.01 0.74 0.14 -0.22 -2.00 0.00 0.00 179.45 178.12 1pwj h LYS 44 N 0.59 0.35 0.17 0.07 1.63 0.21 0.41 116.57 120.00 1pwj h LYS 44 Ca 0.10 -0.04 -0.00 0.00 -0.85 0.00 0.00 60.65 59.86 1pwj h LYS 44 Cb 0.54 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 32.09 1pwj h LYS 44 CO 0.03 0.32 -0.13 1.49 -3.45 0.00 0.00 179.45 177.71 1pwj h GLU 45 N 0.29 -0.31 0.00 1.90 4.81 -1.19 -0.50 114.58 119.59 1pwj h GLU 45 Ca 0.09 0.02 -0.08 0.00 -0.13 0.00 0.00 59.36 59.26 1pwj h GLU 45 Cb 0.07 0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 1pwj h GLU 45 CO -0.01 -0.20 -0.37 0.74 -0.73 0.00 0.00 179.01 178.44 1pwj h PHE 46 N -0.32 0.00 0.00 0.92 -1.00 -1.38 -1.58 116.94 113.58 1pwj h PHE 46 Ca -0.01 0.00 -0.07 0.00 2.81 0.00 0.00 57.97 60.70 1pwj h PHE 46 Cb 0.28 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.83 1pwj h PHE 46 CO -0.11 0.37 -0.35 0.22 -1.61 0.00 0.00 178.31 176.82 1pwj h ASP 47 N 0.00 0.00 0.64 2.17 1.82 0.31 0.89 116.42 122.24 1pwj h ASP 47 Ca -0.00 0.00 -0.22 0.00 -0.39 0.00 0.00 57.03 56.42 1pwj h ASP 47 Cb 0.67 0.00 -0.04 0.00 0.68 0.00 0.00 39.33 40.64 1pwj h ASP 47 CO 0.05 0.35 -1.51 0.50 -1.61 0.00 0.00 179.24 177.02 1pwj h LYS 48 N 0.00 0.00 0.00 0.28 3.64 -0.64 -2.80 116.57 117.04 1pwj h LYS 48 Ca -0.00 0.00 -0.35 0.00 -1.27 0.00 0.00 60.65 59.03 1pwj h LYS 48 Cb 0.81 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 32.58 1pwj h LYS 48 CO 0.05 0.38 -1.94 1.63 -2.27 0.00 0.00 179.45 177.30 1pwj n LYS 49 N -2.96 0.58 -0.21 1.90 5.02 -0.64 -4.38 118.16 117.47 1pwj n LYS 49 Ca -0.12 0.40 0.07 0.00 -2.02 0.00 0.00 58.31 56.64 1pwj n LYS 49 Cb 0.92 -1.60 0.21 0.00 -0.02 0.00 0.00 35.03 34.54 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 -4.34 0.54 -1.51 2.13 4.02 0.31 -5.05 117.16 113.26 1pwj n TYR 50 Ca -0.43 -0.27 0.07 0.00 -0.01 0.00 0.00 57.90 57.26 1pwj n TYR 50 Cb 0.78 0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 40.06 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 0.75 -8.16 -4.18 7.72 3.02 -1.07 -4.90 115.26 108.44 1pwj n ASN 51 Ca 0.15 1.70 -0.29 0.00 -0.03 0.00 0.00 54.58 56.11 1pwj n ASN 51 Cb 0.37 -5.02 0.26 0.00 -0.61 0.00 0.00 39.78 34.79 1pwj n ASN 51 CO 0.00 0.00 0.00 -2.65 -2.62 0.00 0.00 177.26 171.99 1pwj n PRO 52 N -3.34 -3.04 -3.95 3.52 -0.02 -1.16 -4.60 135.00 122.40 1pwj n PRO 52 Ca -0.04 -0.87 -0.31 0.00 -2.02 0.00 0.00 63.50 60.26 1pwj n PRO 52 Cb 0.57 -2.05 -0.15 0.00 -0.02 0.00 0.00 33.50 31.85 1pwj n PRO 52 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1pwj s THR 53 N -2.31 2.14 0.65 3.45 -1.32 -1.26 -5.07 115.64 111.91 1pwj s THR 53 Ca 0.67 -2.48 -0.02 0.00 -1.21 0.00 0.00 61.69 58.65 1pwj s THR 53 Cb -0.21 -2.55 0.07 0.00 -1.51 0.00 0.00 72.50 68.29 1pwj s THR 53 CO 0.63 -0.67 0.91 0.26 -2.21 0.00 0.00 174.62 173.54 1pwj s TRP 54 N 0.68 2.52 -0.28 9.09 0.52 -1.26 -4.00 118.94 126.20 1pwj s TRP 54 Ca 0.13 0.05 0.01 0.00 0.02 0.00 0.00 56.10 56.30 1pwj s TRP 54 Cb -0.21 -2.97 0.17 0.00 -1.15 0.00 0.00 33.47 29.31 1pwj s TRP 54 CO -0.08 -1.28 0.48 -1.58 0.02 0.00 0.00 176.95 174.51 1pwj s HIS 55 N -3.02 -1.24 0.40 -1.98 2.46 -0.73 -4.99 115.29 106.18 1pwj s HIS 55 Ca 0.61 0.93 -0.24 0.00 0.47 0.00 0.00 55.06 56.82 1pwj s HIS 55 Cb -0.09 0.14 -0.09 0.00 -0.13 0.00 0.00 32.58 32.41 1pwj s HIS 55 CO 0.42 -0.90 1.04 0.00 -2.47 0.00 0.00 174.74 172.83 1pwj s ILE 57 N -1.66 3.49 -0.45 0.00 -1.09 0.44 -4.89 121.20 117.05 1pwj s ILE 57 Ca 0.57 -0.92 0.09 0.00 -2.23 0.00 0.00 60.65 58.16 1pwj s ILE 57 Cb -0.22 -2.54 0.31 0.00 -1.58 0.00 0.00 42.46 38.44 1pwj s ILE 57 CO 0.27 0.33 0.72 0.55 -1.23 0.00 0.00 174.94 175.59 1pwj n VAL 58 N 1.38 0.66 0.00 2.92 3.14 -1.26 -1.90 118.33 123.28 1pwj n VAL 58 Ca -0.15 -4.72 0.00 0.00 -2.96 0.00 0.00 64.34 56.51 1pwj n VAL 58 Cb 0.52 -1.15 0.00 0.00 -1.06 0.00 0.00 33.84 32.15 1pwj n VAL 58 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1pwj n GLY 59 N 0.54 -0.56 0.00 7.55 0.00 -0.40 -4.91 105.19 107.39 1pwj n GLY 59 Ca 0.26 0.42 0.00 0.00 0.00 0.00 0.00 46.02 46.69 1pwj n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pwj n ARG 60 N 0.00 0.00 -0.28 1.61 1.74 -1.24 -0.79 116.66 117.70 1pwj n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pwj n ARG 60 Cb 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1pwj n ARG 60 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1pwj n ASN 61 N -0.52 0.00 -0.19 0.55 2.04 -1.26 -4.54 115.26 111.34 1pwj n ASN 61 Ca 0.00 -1.04 -0.01 0.00 -0.44 0.00 0.00 54.58 53.10 1pwj n ASN 61 Cb 0.00 -0.01 0.09 0.00 -2.53 0.00 0.00 39.78 37.34 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 0.34 0.00 -2.53 -5.15 -1.97 -3.45 116.94 104.18 1pwj h PHE 62 Ca 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 57.97 57.80 1pwj h PHE 62 Cb 1.01 -0.07 0.00 0.00 0.22 0.00 0.00 35.95 37.12 1pwj h PHE 62 CO -0.15 0.08 0.00 0.41 -2.00 0.00 0.00 178.31 176.65 1pwj n GLY 63 N -1.29 2.86 5.00 6.09 0.00 -1.26 -4.57 105.19 112.02 1pwj n GLY 63 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.10 1pwj n GLY 63 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pwj n SER 64 N 0.12 0.00 -2.73 1.61 2.88 -1.26 -3.89 113.62 110.36 1pwj n SER 64 Ca 0.00 0.00 -0.07 0.00 -1.33 0.00 0.00 58.87 57.47 1pwj n SER 64 Cb 0.00 0.00 0.06 0.00 -0.75 0.00 0.00 64.21 63.52 1pwj n SER 64 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pwj n TYR 65 N 0.00 -2.53 0.00 0.66 0.18 -1.26 -5.07 117.16 109.14 1pwj n TYR 65 Ca 0.00 -1.45 0.00 0.00 1.88 0.00 0.00 57.90 58.33 1pwj n TYR 65 Cb 0.00 1.43 0.00 0.00 -0.38 0.00 0.00 39.34 40.39 1pwj n TYR 65 CO 0.00 0.00 0.00 0.28 -2.08 0.00 0.00 176.86 175.06 1pwj n VAL 66 N 1.57 0.00 -0.49 -3.48 0.31 -1.25 -4.48 118.33 110.50 1pwj n VAL 66 Ca 0.07 0.25 0.43 0.00 -0.01 0.00 0.00 64.34 65.08 1pwj n VAL 66 Cb 0.65 -1.04 0.76 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 0.17 -1.02 2.52 2.02 -1.95 -0.72 112.91 113.93 1pwj h THR 67 Ca 0.00 0.00 0.29 0.00 0.77 0.00 0.00 66.41 67.47 1pwj h THR 67 Cb 0.00 0.18 -0.04 0.00 -1.74 0.00 0.00 68.15 66.55 1pwj h THR 67 CO 0.00 0.00 0.97 0.45 0.37 0.00 0.00 175.52 177.31 1pwj h HIS 68 N 0.00 0.00 0.00 3.16 -0.00 -1.99 -3.35 115.15 112.97 1pwj h HIS 68 Ca 0.73 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 61.10 1pwj h HIS 68 Cb 3.04 0.00 0.00 0.00 -0.00 0.00 0.00 27.41 30.45 1pwj h HIS 68 CO 0.00 0.00 0.00 -0.85 -0.00 0.00 0.00 177.93 177.08 1pwj n GLU 69 N -3.62 0.00 0.00 2.45 0.28 -0.39 -5.04 120.64 114.32 1pwj n GLU 69 Ca 0.22 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.22 1pwj n GLU 69 Cb 1.30 0.00 0.00 0.00 1.43 0.00 0.00 31.44 34.17 1pwj n GLU 69 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1pwj n THR 70 N 0.00 0.00 0.00 3.84 -1.04 -0.51 0.11 114.28 116.68 1pwj n THR 70 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1pwj n THR 70 Cb 0.00 -0.58 0.00 0.00 -1.82 0.00 0.00 70.33 67.93 1pwj n THR 70 CO 0.00 0.00 0.00 0.29 -0.64 0.00 0.00 175.07 174.72 1pwj n LYS 71 N -0.44 0.00 -3.72 -2.82 4.01 -1.26 -4.61 118.16 109.31 1pwj n LYS 71 Ca 0.00 0.00 -0.28 0.00 -0.51 0.00 0.00 58.31 57.52 1pwj n LYS 71 Cb 0.00 -2.03 -0.11 0.00 -0.51 0.00 0.00 35.03 32.38 1pwj n LYS 71 CO 0.00 0.00 0.00 0.72 -1.11 0.00 0.00 177.40 177.01 1pwj n HIS 72 N -1.69 2.92 -4.15 2.13 8.25 -1.26 -4.92 115.22 116.49 1pwj n HIS 72 Ca 0.00 -4.18 -0.07 0.00 -0.26 0.00 0.00 57.72 53.22 1pwj n HIS 72 Cb 0.00 -0.53 -0.02 0.00 1.12 0.00 0.00 29.99 30.56 1pwj n HIS 72 CO 0.00 0.00 0.00 1.97 0.64 0.00 0.00 176.34 178.95 1pwj n PHE 73 N 1.74 0.15 -3.65 4.41 1.16 -1.26 -2.51 117.46 117.50 1pwj n PHE 73 Ca 0.23 -0.61 -0.08 0.00 -1.87 0.00 0.00 57.45 55.12 1pwj n PHE 73 Cb 0.38 -0.04 -0.08 0.00 -1.61 0.00 0.00 39.48 38.13 1pwj n PHE 73 CO 0.00 0.00 0.00 -1.50 -1.87 0.00 0.00 176.76 173.39 1pwj s ILE 74 N -1.67 -0.03 -0.16 1.97 2.07 0.34 -0.57 121.20 123.15 1pwj s ILE 74 Ca 0.03 0.02 -0.05 0.00 -1.41 0.00 0.00 60.65 59.24 1pwj s ILE 74 Cb 0.00 -0.90 -0.03 0.00 0.13 0.00 0.00 42.46 41.66 1pwj s ILE 74 CO 0.02 0.01 0.01 -0.31 -1.91 0.00 0.00 174.94 172.76 1pwj s TYR 75 N 1.62 3.13 -0.20 3.50 1.51 -0.54 -2.05 117.35 124.32 1pwj s TYR 75 Ca -0.10 -0.10 -0.08 0.00 -1.01 0.00 0.00 57.07 55.78 1pwj s TYR 75 Cb -0.06 -1.99 0.08 0.00 -0.11 0.00 0.00 41.96 39.88 1pwj s TYR 75 CO -0.18 0.09 0.44 -0.59 -1.11 0.00 0.00 175.55 174.20 1pwj s PHE 76 N 0.26 -0.78 0.02 2.71 -0.71 -0.90 -3.63 117.98 114.94 1pwj s PHE 76 Ca 0.00 1.53 -0.14 0.00 -1.04 0.00 0.00 56.93 57.28 1pwj s PHE 76 Cb -0.13 0.33 -0.06 0.00 -1.21 0.00 0.00 43.02 41.96 1pwj s PHE 76 CO 0.02 -0.45 0.42 -0.47 -1.34 0.00 0.00 175.22 173.39 1pwj s TYR 77 N 2.24 3.71 -0.19 3.49 5.04 0.12 -1.64 117.35 130.12 1pwj s TYR 77 Ca -0.04 0.98 -0.16 0.00 -2.44 0.00 0.00 57.07 55.40 1pwj s TYR 77 Cb -0.11 -2.28 0.05 0.00 0.35 0.00 0.00 41.96 39.97 1pwj s TYR 77 CO -0.13 0.62 0.51 -0.48 -1.34 0.00 0.00 175.55 174.73 1pwj s LEU 78 N -1.20 -0.03 0.00 6.97 2.34 -0.93 -0.76 118.68 125.08 1pwj s LEU 78 Ca 0.25 1.04 0.00 0.00 0.06 0.00 0.00 54.13 55.48 1pwj s LEU 78 Cb -0.16 1.73 0.00 0.00 -0.56 0.00 0.00 46.19 47.20 1pwj s LEU 78 CO 0.14 -0.18 0.00 0.61 -1.06 0.00 0.00 176.35 175.86 1pwj n GLY 79 N 3.09 0.96 0.86 -3.48 0.00 -1.02 -2.19 105.19 103.42 1pwj n GLY 79 Ca -0.15 0.37 0.01 0.00 0.00 0.00 0.00 46.02 46.25 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 -3.73 1.61 0.00 -1.26 -4.75 117.38 109.24 1pwj n GLN 80 Ca 0.00 -1.32 -0.14 0.00 0.00 0.00 0.00 57.00 55.54 1pwj n GLN 80 Cb 0.00 -0.29 -0.08 0.00 0.00 0.00 0.00 30.24 29.87 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 0.05 -0.17 -0.39 1.01 -0.93 -5.11 120.40 114.86 1pwj s VAL 81 Ca 0.12 -0.42 -0.12 0.00 0.00 0.00 0.00 61.98 61.56 1pwj s VAL 81 Cb 0.14 -0.66 -0.05 0.00 0.00 0.00 0.00 36.38 35.81 1pwj s VAL 81 CO -0.06 -0.23 0.23 0.00 0.00 0.00 0.00 175.10 175.03 1pwj s ALA 82 N -1.32 3.64 -0.09 5.51 0.00 0.03 -2.18 121.76 127.35 1pwj s ALA 82 Ca -0.13 -0.55 -0.00 0.00 0.00 0.00 0.00 51.96 51.28 1pwj s ALA 82 Cb -0.05 -2.29 -0.03 0.00 0.00 0.00 0.00 23.12 20.75 1pwj s ALA 82 CO 0.05 0.14 -0.07 0.42 0.00 0.00 0.00 175.76 176.30 1pwj s ILE 83 N 0.36 3.71 -0.12 0.00 1.01 -0.65 -1.28 121.20 124.23 1pwj s ILE 83 Ca 0.13 -0.46 -0.00 0.00 0.00 0.00 0.00 60.65 60.31 1pwj s ILE 83 Cb -0.12 -2.54 0.03 0.00 0.01 0.00 0.00 42.46 39.84 1pwj s ILE 83 CO 0.02 0.58 -0.07 -0.22 0.00 0.00 0.00 174.94 175.24 1pwj s LEU 84 N -0.55 1.21 -0.23 2.97 0.20 -0.80 -2.11 118.68 119.37 1pwj s LEU 84 Ca 0.08 -0.33 -0.05 0.00 0.69 0.00 0.00 54.13 54.52 1pwj s LEU 84 Cb -0.12 -0.84 -0.01 0.00 -0.43 0.00 0.00 46.19 44.78 1pwj s LEU 84 CO 0.02 -0.13 0.01 -0.22 -0.29 0.00 0.00 176.35 175.74 1pwj s LEU 85 N 1.71 3.14 0.28 -0.68 2.96 -0.87 0.17 118.68 125.38 1pwj s LEU 85 Ca 0.05 -0.34 0.02 0.00 -0.22 0.00 0.00 54.13 53.64 1pwj s LEU 85 Cb -0.13 -1.81 -0.04 0.00 0.50 0.00 0.00 46.19 44.71 1pwj s LEU 85 CO -0.08 -0.03 0.15 0.72 -1.32 0.00 0.00 176.35 175.79 1pwj s PHE 86 N 1.53 1.50 -0.44 5.38 -0.12 -1.23 -0.50 117.98 124.10 1pwj s PHE 86 Ca 0.06 -1.37 0.03 0.00 -0.05 0.00 0.00 56.93 55.60 1pwj s PHE 86 Cb -0.15 -0.79 0.16 0.00 -0.63 0.00 0.00 43.02 41.61 1pwj s PHE 86 CO -0.00 -0.55 0.31 0.21 -0.05 0.00 0.00 175.22 175.14 1pwj s LYS 87 N -3.90 1.12 -0.91 1.99 2.36 -1.04 -1.78 119.74 117.59 1pwj s LYS 87 Ca 0.37 -2.08 -0.18 0.00 -2.55 0.00 0.00 55.97 51.53 1pwj s LYS 87 Cb 0.06 -1.87 -0.11 0.00 -1.05 0.00 0.00 37.83 34.85 1pwj s LYS 87 CO 0.16 -1.28 2.02 -1.13 1.55 0.00 0.00 175.35 176.67 1pwj n SER 88 N 3.15 3.22 0.00 1.43 3.41 -1.26 -4.27 113.62 119.31 1pwj n SER 88 Ca 0.20 -2.64 0.00 0.00 -0.26 0.00 0.00 58.87 56.16 1pwj n SER 88 Cb 0.41 -1.20 0.00 0.00 -0.26 0.00 0.00 64.21 63.16 1pwj n SER 88 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49