#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bpd s LYS 2 N 0.00 1.69 3.73 3.23 -2.85 -1.25 -3.77 119.74 120.52 3bpd s LYS 2 Ca 0.00 -1.51 0.00 0.00 -1.00 0.00 0.00 55.97 53.46 3bpd s LYS 2 Cb 0.00 0.45 0.00 0.00 -2.06 0.00 0.00 37.83 36.22 3bpd s LYS 2 CO 0.00 -0.70 0.00 0.41 0.10 0.00 0.00 175.35 175.16 3bpd n GLY 3 N -0.45 0.48 3.69 0.59 0.00 -1.26 -1.12 105.19 107.12 3bpd n GLY 3 Ca -0.01 -0.85 -0.42 0.00 0.00 0.00 0.00 46.02 44.74 3bpd n GLY 3 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3bpd s LEU 4 N 0.00 4.32 -0.14 0.99 1.43 -1.26 -0.97 118.68 123.05 3bpd s LEU 4 Ca 0.00 2.14 0.04 0.00 -1.03 0.00 0.00 54.13 55.28 3bpd s LEU 4 Cb 0.00 -3.56 -0.11 0.00 0.03 0.00 0.00 46.19 42.55 3bpd s LEU 4 CO 0.00 -0.74 -0.08 0.54 0.23 0.00 0.00 176.35 176.30 3bpd n ARG 5 N 5.46 0.90 -3.74 1.70 5.12 0.20 -1.17 116.66 125.13 3bpd n ARG 5 Ca 0.13 0.06 -0.13 0.00 -1.93 0.00 0.00 57.85 55.98 3bpd n ARG 5 Cb 0.43 -1.30 -0.10 0.00 -1.16 0.00 0.00 32.46 30.33 3bpd n ARG 5 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 3bpd s ARG 6 N -2.29 0.45 -0.01 5.56 3.52 -1.09 0.06 118.95 125.15 3bpd s ARG 6 Ca -0.16 0.56 0.03 0.00 -0.13 0.00 0.00 55.73 56.04 3bpd s ARG 6 Cb 0.05 0.21 -0.01 0.00 -1.56 0.00 0.00 34.95 33.64 3bpd s ARG 6 CO 0.39 -0.06 -0.10 -0.51 -0.81 0.00 0.00 175.30 174.20 3bpd s LEU 7 N 0.29 2.01 -0.25 -0.88 1.43 -0.35 -1.38 118.68 119.54 3bpd s LEU 7 Ca -0.01 -0.18 0.01 0.00 -1.03 0.00 0.00 54.13 52.92 3bpd s LEU 7 Cb -0.03 -0.52 0.04 0.00 0.03 0.00 0.00 46.19 45.71 3bpd s LEU 7 CO -0.00 0.12 -0.09 -0.69 0.23 0.00 0.00 176.35 175.92 3bpd s VAL 8 N -0.22 2.47 -0.13 -1.59 1.01 -0.69 -0.99 120.40 120.26 3bpd s VAL 8 Ca 0.04 -1.36 -0.04 0.00 0.00 0.00 0.00 61.98 60.62 3bpd s VAL 8 Cb -0.04 -2.35 -0.03 0.00 0.00 0.00 0.00 36.38 33.96 3bpd s VAL 8 CO -0.00 0.08 0.01 -0.76 0.00 0.00 0.00 175.10 174.43 3bpd s LEU 9 N 1.21 3.60 -0.55 3.92 1.43 0.57 -0.20 118.68 128.67 3bpd s LEU 9 Ca -0.04 0.08 -0.20 0.00 -1.03 0.00 0.00 54.13 52.93 3bpd s LEU 9 Cb -0.18 -1.86 0.06 0.00 0.03 0.00 0.00 46.19 44.24 3bpd s LEU 9 CO -0.05 0.28 0.74 -0.62 0.23 0.00 0.00 176.35 176.92 3bpd s ASP 10 N -0.27 6.23 -0.07 2.29 3.68 0.60 -1.45 116.67 127.68 3bpd s ASP 10 Ca 0.06 -0.92 0.03 0.00 2.13 0.00 0.00 52.55 53.86 3bpd s ASP 10 Cb -0.12 -2.33 -0.02 0.00 -1.45 0.00 0.00 42.92 38.99 3bpd s ASP 10 CO 0.02 -1.06 -0.15 -0.69 0.13 0.00 0.00 175.17 173.42 3bpd s VAL 11 N 3.05 2.97 -0.09 1.11 1.01 -0.48 0.79 120.40 128.75 3bpd s VAL 11 Ca 0.18 -0.74 -0.02 0.00 0.00 0.00 0.00 61.98 61.40 3bpd s VAL 11 Cb -0.19 -2.17 -0.03 0.00 0.00 0.00 0.00 36.38 33.99 3bpd s VAL 11 CO 0.12 0.57 0.00 -0.22 0.00 0.00 0.00 175.10 175.58 3bpd s LEU 12 N -0.43 3.59 0.14 3.92 2.96 -0.50 -1.30 118.68 127.04 3bpd s LEU 12 Ca 0.05 0.14 -0.19 0.00 -0.22 0.00 0.00 54.13 53.91 3bpd s LEU 12 Cb -0.12 -1.82 0.05 0.00 0.50 0.00 0.00 46.19 44.80 3bpd s LEU 12 CO 0.02 0.38 0.49 -1.59 -1.32 0.00 0.00 176.35 174.33 3bpd s LYS 13 N -0.87 1.16 1.05 1.98 -2.85 -0.27 -1.20 119.74 118.76 3bpd s LYS 13 Ca 0.13 -0.58 -0.16 0.00 -1.00 0.00 0.00 55.97 54.36 3bpd s LYS 13 Cb -0.11 0.52 0.22 0.00 -2.06 0.00 0.00 37.83 36.40 3bpd s LYS 13 CO 0.02 -0.48 1.18 -2.14 0.10 0.00 0.00 175.35 174.03 3bpd s PRO 14 N -3.71 -0.03 0.47 1.78 0.02 -1.26 0.35 135.00 132.61 3bpd s PRO 14 Ca 0.02 -0.06 0.25 0.00 0.02 0.00 0.00 61.00 61.22 3bpd s PRO 14 Cb 0.00 -1.73 1.12 0.00 0.02 0.00 0.00 34.50 33.91 3bpd s PRO 14 CO -0.12 -2.92 1.92 0.45 -0.33 0.00 0.00 177.00 176.00 3bpd h HIS 15 N -2.01 0.00 -4.07 6.54 3.86 -1.83 -3.42 115.15 114.22 3bpd h HIS 15 Ca -0.47 0.00 -0.69 0.00 -1.16 0.00 0.00 60.37 58.06 3bpd h HIS 15 Cb 1.29 0.00 -0.28 0.00 1.06 0.00 0.00 27.41 29.47 3bpd h HIS 15 CO -1.15 0.20 -0.84 -1.21 0.86 0.00 0.00 177.93 175.79 3bpd s GLU 16 N -3.90 2.54 0.83 2.45 0.41 -1.26 -3.86 118.70 115.90 3bpd s GLU 16 Ca -0.01 -0.83 -0.12 0.00 -0.41 0.00 0.00 54.97 53.59 3bpd s GLU 16 Cb 0.12 -2.24 0.10 0.00 -1.78 0.00 0.00 34.13 30.32 3bpd s GLU 16 CO 0.62 0.46 1.20 -1.25 -0.49 0.00 0.00 175.26 175.80 3bpd s PRO 17 N -0.35 1.72 0.76 0.39 0.04 -1.26 -4.91 135.00 131.39 3bpd s PRO 17 Ca 0.02 -0.01 -0.14 0.00 0.04 0.00 0.00 61.00 60.91 3bpd s PRO 17 Cb -0.12 -1.94 0.06 0.00 0.04 0.00 0.00 34.50 32.53 3bpd s PRO 17 CO 0.02 -1.73 1.17 0.15 0.04 0.00 0.00 177.00 176.65 3bpd s LYS 18 N -5.62 2.02 0.59 4.56 1.02 -1.25 -4.87 119.74 116.20 3bpd s LYS 18 Ca 0.64 1.61 0.36 0.00 0.02 0.00 0.00 55.97 58.60 3bpd s LYS 18 Cb -0.10 -1.84 1.82 0.00 -0.52 0.00 0.00 37.83 37.20 3bpd s LYS 18 CO 0.50 -1.89 2.17 1.79 -0.92 0.00 0.00 175.35 177.00 3bpd h THR 19 N -0.63 0.20 0.00 2.17 1.35 -1.96 -0.78 112.91 113.26 3bpd h THR 19 Ca -0.46 -0.30 -0.06 0.00 -0.55 0.00 0.00 66.41 65.03 3bpd h THR 19 Cb 1.28 1.24 -0.01 0.00 -1.73 0.00 0.00 68.15 68.93 3bpd h THR 19 CO 0.49 0.04 -0.30 0.16 -0.25 0.00 0.00 175.52 175.65 3bpd h ILE 20 N 0.00 0.99 -0.15 6.82 3.07 -1.99 0.17 117.51 126.42 3bpd h ILE 20 Ca -0.00 -1.12 -0.17 0.00 1.55 0.00 0.00 64.86 65.12 3bpd h ILE 20 Cb 0.24 1.65 0.01 0.00 -0.27 0.00 0.00 36.82 38.44 3bpd h ILE 20 CO 0.00 0.30 -0.56 0.58 -1.05 0.00 0.00 178.15 177.42 3bpd h VAL 21 N 0.00 1.32 0.22 0.16 2.07 -1.49 -0.97 116.25 117.56 3bpd h VAL 21 Ca -0.00 -1.81 -0.01 0.00 0.82 0.00 0.00 66.70 65.70 3bpd h VAL 21 Cb 0.62 2.01 -0.00 0.00 -1.52 0.00 0.00 31.29 32.40 3bpd h VAL 21 CO 0.04 0.56 -0.12 -0.26 0.02 0.00 0.00 177.57 177.81 3bpd h PHE 22 N 0.32 -0.31 -0.12 1.57 -1.00 -1.22 -1.80 116.94 114.39 3bpd h PHE 22 Ca -0.03 -0.01 0.05 0.00 2.81 0.00 0.00 57.97 60.79 3bpd h PHE 22 Cb 1.19 0.11 -0.06 0.00 3.61 0.00 0.00 35.95 40.80 3bpd h PHE 22 CO 0.10 -0.19 -0.25 0.00 -1.61 0.00 0.00 178.31 176.36 3bpd h ALA 23 N 0.46 -0.24 0.32 2.45 0.00 -0.67 -1.71 119.26 119.87 3bpd h ALA 23 Ca -0.03 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3bpd h ALA 23 Cb 0.25 0.47 -0.03 0.00 0.00 0.00 0.00 17.79 18.49 3bpd h ALA 23 CO 0.04 -0.71 -0.43 -0.07 0.00 0.00 0.00 179.25 178.07 3bpd h LEU 24 N -0.32 -1.22 -0.00 0.00 3.38 -1.05 0.10 115.31 116.20 3bpd h LEU 24 Ca 0.10 0.11 0.03 0.00 0.09 0.00 0.00 57.88 58.21 3bpd h LEU 24 Cb 0.46 0.42 -0.05 0.00 0.09 0.00 0.00 40.66 41.59 3bpd h LEU 24 CO -0.30 -0.56 -0.36 0.11 0.09 0.00 0.00 178.44 177.43 3bpd h LYS 25 N -0.80 -0.49 -0.26 1.13 1.79 -1.20 -1.72 116.57 115.01 3bpd h LYS 25 Ca -0.02 0.03 0.06 0.00 -2.18 0.00 0.00 60.65 58.54 3bpd h LYS 25 Cb 0.75 0.11 -0.06 0.00 -1.58 0.00 0.00 32.23 31.45 3bpd h LYS 25 CO -0.13 -0.33 -0.16 -0.07 -1.08 0.00 0.00 179.45 177.69 3bpd h LEU 26 N -0.51 -0.51 -2.23 2.94 3.38 -1.22 -0.26 115.31 116.89 3bpd h LEU 26 Ca 0.06 0.11 0.02 0.00 0.09 0.00 0.00 57.88 58.16 3bpd h LEU 26 Cb 0.60 0.27 -0.00 0.00 0.09 0.00 0.00 40.66 41.61 3bpd h LEU 26 CO -0.29 -0.19 0.26 0.77 0.09 0.00 0.00 178.44 179.08 3bpd h SER 27 N -0.13 0.00 -0.02 -0.43 4.64 -0.44 -1.49 113.55 115.68 3bpd h SER 27 Ca 0.14 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.46 3bpd h SER 27 Cb 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 3bpd h SER 27 CO -0.34 0.00 0.00 -0.62 -0.87 0.00 0.00 176.83 175.00 3bpd n GLU 28 N -3.16 1.45 -2.35 4.77 1.02 -0.11 -4.82 120.64 117.44 3bpd n GLU 28 Ca -0.01 -0.65 -0.38 0.00 -0.02 0.00 0.00 57.16 56.11 3bpd n GLU 28 Cb 0.33 -1.47 -0.02 0.00 -0.02 0.00 0.00 31.44 30.26 3bpd n GLU 28 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3bpd s LEU 29 N -1.95 4.14 0.28 -4.62 1.43 -0.56 -4.94 118.68 112.45 3bpd s LEU 29 Ca 0.40 2.26 -0.01 0.00 -1.03 0.00 0.00 54.13 55.76 3bpd s LEU 29 Cb 0.21 -4.11 0.41 0.00 0.03 0.00 0.00 46.19 42.73 3bpd s LEU 29 CO 0.34 -0.69 1.82 1.05 0.23 0.00 0.00 176.35 179.10 3bpd h GLU 30 N 2.47 0.79 -0.75 1.70 4.11 -1.90 -2.97 114.58 118.04 3bpd h GLU 30 Ca -0.49 -0.17 0.00 0.00 0.07 0.00 0.00 59.36 58.77 3bpd h GLU 30 Cb 1.23 -0.12 0.00 0.00 0.50 0.00 0.00 28.75 30.37 3bpd h GLU 30 CO 0.62 0.73 0.00 0.27 0.07 0.00 0.00 179.01 180.70 3bpd n ASN 31 N -4.27 3.72 -4.46 3.06 0.23 -1.26 -4.88 115.26 107.40 3bpd n ASN 31 Ca 0.03 -2.53 -0.36 0.00 -0.53 0.00 0.00 54.58 51.20 3bpd n ASN 31 Cb 0.24 -0.60 -0.12 0.00 -2.08 0.00 0.00 39.78 37.21 3bpd n ASN 31 CO 0.00 0.00 0.00 -0.69 -0.93 0.00 0.00 177.26 175.64 3bpd s VAL 32 N -2.01 4.20 0.02 3.53 1.01 -1.13 -1.24 120.40 124.79 3bpd s VAL 32 Ca 0.31 -0.22 -0.12 0.00 0.00 0.00 0.00 61.98 61.95 3bpd s VAL 32 Cb 0.24 -2.94 -0.33 0.00 0.00 0.00 0.00 36.38 33.35 3bpd s VAL 32 CO 0.09 0.38 0.95 0.44 0.00 0.00 0.00 175.10 176.97 3bpd h ASP 33 N 7.86 0.72 -4.69 3.32 5.19 -0.67 -3.47 116.42 124.68 3bpd h ASP 33 Ca -0.38 -0.82 0.16 0.00 -0.62 0.00 0.00 57.03 55.37 3bpd h ASP 33 Cb 1.17 -0.23 -0.15 0.00 0.18 0.00 0.00 39.33 40.30 3bpd h ASP 33 CO 0.60 1.66 0.58 -0.83 -3.12 0.00 0.00 179.24 178.13 3bpd s GLY 34 N -4.72 -0.40 -0.01 2.75 0.00 -1.11 -5.01 107.32 98.83 3bpd s GLY 34 Ca -0.09 1.03 0.00 0.00 0.00 0.00 0.00 44.72 45.66 3bpd s GLY 34 CO 0.92 0.33 -0.01 0.14 0.00 0.00 0.00 173.10 174.47 3bpd s VAL 35 N -2.94 0.13 -0.08 1.40 1.01 -1.26 -1.23 120.40 117.43 3bpd s VAL 35 Ca 0.07 -0.03 0.02 0.00 0.00 0.00 0.00 61.98 62.04 3bpd s VAL 35 Cb -0.01 -0.14 0.01 0.00 0.00 0.00 0.00 36.38 36.24 3bpd s VAL 35 CO -0.06 0.06 -0.15 0.21 0.00 0.00 0.00 175.10 175.15 3bpd s ASN 36 N 0.17 2.19 -0.20 3.32 3.84 0.11 -4.97 114.94 119.40 3bpd s ASN 36 Ca -0.01 -0.38 -0.00 0.00 0.21 0.00 0.00 52.86 52.68 3bpd s ASN 36 Cb -0.03 -1.00 0.02 0.00 -0.55 0.00 0.00 41.25 39.69 3bpd s ASN 36 CO -0.00 0.05 -0.15 -0.63 -2.79 0.00 0.00 177.10 173.57 3bpd s ILE 37 N 0.72 2.42 -0.24 -5.21 1.01 -1.26 0.23 121.20 118.87 3bpd s ILE 37 Ca -0.13 -0.88 -0.07 0.00 0.00 0.00 0.00 60.65 59.57 3bpd s ILE 37 Cb -0.16 -2.08 -0.02 0.00 0.01 0.00 0.00 42.46 40.21 3bpd s ILE 37 CO 0.03 0.46 0.05 -2.28 0.00 0.00 0.00 174.94 173.20 3bpd s HIS 38 N 1.33 3.06 -0.36 3.97 2.46 0.09 -4.95 115.29 120.87 3bpd s HIS 38 Ca 0.04 -0.53 -0.29 0.00 0.47 0.00 0.00 55.06 54.75 3bpd s HIS 38 Cb -0.14 -2.21 -0.00 0.00 -0.13 0.00 0.00 32.58 30.10 3bpd s HIS 38 CO -0.10 -0.40 1.51 -1.17 -2.47 0.00 0.00 174.74 172.12 3bpd s LEU 39 N 1.58 3.62 -0.08 8.88 2.96 -1.26 -0.94 118.68 133.44 3bpd s LEU 39 Ca 0.06 1.05 -0.21 0.00 -0.22 0.00 0.00 54.13 54.82 3bpd s LEU 39 Cb -0.15 -3.54 -0.16 0.00 0.50 0.00 0.00 46.19 42.84 3bpd s LEU 39 CO 0.02 -1.45 0.76 0.28 -1.32 0.00 0.00 176.35 174.64 3bpd h SER 40 N 11.08 -0.10 -3.08 3.68 0.02 -0.41 -3.48 113.55 121.26 3bpd h SER 40 Ca -0.29 -0.48 0.07 0.00 -0.84 0.00 0.00 61.79 60.25 3bpd h SER 40 Cb 1.12 0.03 -0.27 0.00 0.14 0.00 0.00 62.40 63.42 3bpd h SER 40 CO 1.06 0.55 0.49 -0.70 -1.14 0.00 0.00 176.83 177.09 3bpd s GLU 41 N -2.92 0.46 -0.01 3.45 2.12 -0.93 -5.00 118.70 115.87 3bpd s GLU 41 Ca -0.13 0.56 -0.01 0.00 0.36 0.00 0.00 54.97 55.76 3bpd s GLU 41 Cb -0.00 0.22 -0.04 0.00 0.26 0.00 0.00 34.13 34.57 3bpd s GLU 41 CO 0.48 -0.06 0.07 -1.50 -0.54 0.00 0.00 175.26 173.71 3bpd s ILE 42 N 0.27 4.69 0.00 -3.70 2.07 -1.26 -0.32 121.20 122.94 3bpd s ILE 42 Ca 0.03 -0.39 0.00 0.00 -1.41 0.00 0.00 60.65 58.88 3bpd s ILE 42 Cb -0.05 -3.13 0.00 0.00 0.13 0.00 0.00 42.46 39.41 3bpd s ILE 42 CO -0.07 0.38 0.00 0.47 -1.91 0.00 0.00 174.94 173.80 3bpd n ASP 43 N 1.28 1.89 0.03 4.50 10.43 -0.15 -4.98 116.55 129.56 3bpd n ASP 43 Ca -0.14 0.00 -0.12 0.00 2.57 0.00 0.00 54.79 57.10 3bpd n ASP 43 Cb 0.53 0.00 -0.08 0.00 1.84 0.00 0.00 41.12 43.41 3bpd n ASP 43 CO 0.00 0.00 0.00 1.56 -1.07 0.00 0.00 177.20 177.69 3bpd h GLN 44 N 0.00 -0.03 0.00 -1.24 4.20 -2.02 -3.38 115.11 112.64 3bpd h GLN 44 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3bpd h GLN 44 Cb 0.00 0.01 0.00 0.00 0.30 0.00 0.00 27.48 27.79 3bpd h GLN 44 CO 0.00 0.14 -0.71 0.00 -0.67 0.00 0.00 178.83 177.58 3bpd n ALA 45 N -2.19 1.99 -4.06 3.87 0.00 -1.26 -5.04 120.51 113.82 3bpd n ALA 45 Ca -0.08 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.20 3bpd n ALA 45 Cb 0.11 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.54 3bpd n ALA 45 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 3bpd n THR 46 N -1.35 0.00 -3.74 0.00 -2.24 -1.26 -3.02 114.28 102.67 3bpd n THR 46 Ca 0.00 -1.20 -0.13 0.00 -2.27 0.00 0.00 64.05 60.44 3bpd n THR 46 Cb 0.00 0.01 -0.10 0.00 -2.10 0.00 0.00 70.33 68.14 3bpd n THR 46 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3bpd s GLU 47 N -3.07 0.50 -0.27 -0.78 2.12 0.15 -0.98 118.70 116.38 3bpd s GLU 47 Ca 0.08 0.41 -0.03 0.00 0.36 0.00 0.00 54.97 55.79 3bpd s GLU 47 Cb -0.01 0.24 0.03 0.00 0.26 0.00 0.00 34.13 34.65 3bpd s GLU 47 CO 0.05 -0.08 -0.02 -0.80 -0.54 0.00 0.00 175.26 173.87 3bpd s ASN 48 N -0.09 4.58 0.04 -1.70 0.01 0.56 -1.11 114.94 117.23 3bpd s ASN 48 Ca -0.03 -0.93 0.08 0.00 -0.71 0.00 0.00 52.86 51.28 3bpd s ASN 48 Cb -0.03 -1.71 -0.03 0.00 0.41 0.00 0.00 41.25 39.89 3bpd s ASN 48 CO 0.01 -0.17 -0.22 0.27 -1.51 0.00 0.00 177.10 175.48 3bpd s ILE 49 N 1.34 1.80 -0.30 0.60 -4.36 -0.42 0.39 121.20 120.24 3bpd s ILE 49 Ca -0.01 -1.22 -0.09 0.00 -0.26 0.00 0.00 60.65 59.08 3bpd s ILE 49 Cb -0.17 -1.55 -0.00 0.00 1.25 0.00 0.00 42.46 41.99 3bpd s ILE 49 CO -0.02 0.28 0.13 -0.75 0.24 0.00 0.00 174.94 174.82 3bpd s LYS 50 N -1.11 3.28 -0.23 0.37 2.47 -0.12 -1.38 119.74 123.02 3bpd s LYS 50 Ca 0.09 -0.75 -0.08 0.00 -1.56 0.00 0.00 55.97 53.67 3bpd s LYS 50 Cb -0.09 -3.51 -0.04 0.00 -1.46 0.00 0.00 37.83 32.73 3bpd s LYS 50 CO 0.02 -0.42 0.09 0.42 0.16 0.00 0.00 175.35 175.62 3bpd s ILE 51 N 1.58 4.73 -0.22 5.43 1.01 -0.53 -0.73 121.20 132.47 3bpd s ILE 51 Ca 0.04 -0.04 -0.05 0.00 0.00 0.00 0.00 60.65 60.60 3bpd s ILE 51 Cb -0.17 -3.19 -0.02 0.00 0.01 0.00 0.00 42.46 39.09 3bpd s ILE 51 CO 0.05 0.37 0.01 -0.89 0.00 0.00 0.00 174.94 174.48 3bpd s THR 52 N 1.12 3.88 -0.17 2.92 2.01 0.14 -0.31 115.64 125.23 3bpd s THR 52 Ca 0.05 -0.33 0.01 0.00 0.31 0.00 0.00 61.69 61.73 3bpd s THR 52 Cb -0.14 -2.78 0.01 0.00 0.01 0.00 0.00 72.50 69.60 3bpd s THR 52 CO 0.04 0.39 -0.17 -0.63 -0.69 0.00 0.00 174.62 173.56 3bpd s ILE 53 N 1.39 2.43 -0.12 1.82 1.01 -0.16 0.04 121.20 127.61 3bpd s ILE 53 Ca 0.05 -0.84 -0.02 0.00 0.00 0.00 0.00 60.65 59.84 3bpd s ILE 53 Cb -0.15 -2.02 -0.03 0.00 0.01 0.00 0.00 42.46 40.27 3bpd s ILE 53 CO 0.01 0.52 -0.04 -0.22 0.00 0.00 0.00 174.94 175.21 3bpd s LEU 54 N 1.02 3.28 0.00 2.97 2.96 -0.36 -1.22 118.68 127.33 3bpd s LEU 54 Ca -0.02 -0.05 0.00 0.00 -0.22 0.00 0.00 54.13 53.84 3bpd s LEU 54 Cb -0.15 -1.76 0.00 0.00 0.50 0.00 0.00 46.19 44.79 3bpd s LEU 54 CO -0.04 0.27 0.00 0.61 -1.32 0.00 0.00 176.35 175.86 3bpd n GLY 55 N 2.88 2.09 2.77 7.98 0.00 0.11 0.10 105.19 121.12 3bpd n GLY 55 Ca -0.18 -0.66 -0.24 0.00 0.00 0.00 0.00 46.02 44.94 3bpd n GLY 55 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3bpd s ASN 56 N 2.00 1.87 -1.26 1.61 3.84 -0.38 -4.55 114.94 118.08 3bpd s ASN 56 Ca 0.00 -0.24 -0.04 0.00 0.21 0.00 0.00 52.86 52.79 3bpd s ASN 56 Cb 0.00 -0.49 -0.01 0.00 -0.55 0.00 0.00 41.25 40.21 3bpd s ASN 56 CO 0.00 -0.21 0.71 -3.20 -2.79 0.00 0.00 177.10 171.61 3bpd n ASN 57 N 5.12 -2.21 -4.76 -4.21 5.15 -0.27 -4.78 115.26 109.29 3bpd n ASN 57 Ca -0.08 -0.85 -0.41 0.00 -0.60 0.00 0.00 54.58 52.64 3bpd n ASN 57 Cb 0.49 -3.98 -0.01 0.00 -0.53 0.00 0.00 39.78 35.75 3bpd n ASN 57 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 3bpd s LEU 58 N -6.55 4.36 -0.89 1.20 1.43 -0.50 -4.77 118.68 112.96 3bpd s LEU 58 Ca 0.11 2.87 -0.17 0.00 -1.03 0.00 0.00 54.13 55.92 3bpd s LEU 58 Cb -0.03 -3.65 0.16 0.00 0.03 0.00 0.00 46.19 42.70 3bpd s LEU 58 CO 0.82 -0.79 1.01 -0.62 0.23 0.00 0.00 176.35 177.01 3bpd s ASP 59 N 0.08 6.66 0.12 2.29 3.68 -1.26 -4.53 116.67 123.71 3bpd s ASP 59 Ca 0.56 -2.21 -0.25 0.00 2.13 0.00 0.00 52.55 52.78 3bpd s ASP 59 Cb -0.45 -2.34 -0.06 0.00 -1.45 0.00 0.00 42.92 38.62 3bpd s ASP 59 CO 0.53 -0.92 1.43 0.22 0.13 0.00 0.00 175.17 176.56 3bpd h TYR 60 N 8.54 -1.49 -1.06 -5.34 3.20 -1.99 0.20 116.97 119.04 3bpd h TYR 60 Ca 0.13 0.10 0.29 0.00 3.14 0.00 0.00 58.73 62.39 3bpd h TYR 60 Cb 1.03 0.74 -0.12 0.00 1.54 0.00 0.00 36.73 39.92 3bpd h TYR 60 CO 1.12 -0.31 0.65 0.93 -1.64 0.00 0.00 178.16 178.91 3bpd h GLU 61 N -0.06 0.39 0.46 1.82 4.39 -1.98 0.46 114.58 120.06 3bpd h GLU 61 Ca 0.11 -0.02 -0.02 0.00 0.34 0.00 0.00 59.36 59.77 3bpd h GLU 61 Cb 0.35 -0.09 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 3bpd h GLU 61 CO -0.70 0.25 -0.22 0.37 -1.16 0.00 0.00 179.01 177.55 3bpd h GLN 62 N 0.40 -0.60 -0.85 2.33 4.15 -1.07 0.38 115.11 119.85 3bpd h GLN 62 Ca 0.67 0.04 0.13 0.00 0.77 0.00 0.00 58.65 60.25 3bpd h GLN 62 Cb 1.59 0.14 -0.09 0.00 0.21 0.00 0.00 27.48 29.33 3bpd h GLN 62 CO -0.43 -0.32 0.46 0.82 -1.93 0.00 0.00 178.83 177.43 3bpd h ILE 63 N -0.80 0.80 -0.18 2.39 2.04 0.57 0.11 117.51 122.45 3bpd h ILE 63 Ca -0.06 -0.24 -0.10 0.00 1.00 0.00 0.00 64.86 65.46 3bpd h ILE 63 Cb 0.55 0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.66 3bpd h ILE 63 CO 0.10 0.13 -0.31 0.50 0.00 0.00 0.00 178.15 178.58 3bpd h LYS 64 N 0.70 0.35 -0.13 2.37 3.64 -0.10 -2.59 116.57 120.81 3bpd h LYS 64 Ca 0.44 -0.14 -0.02 0.00 -1.27 0.00 0.00 60.65 59.66 3bpd h LYS 64 Cb 0.54 -0.02 -0.00 0.00 -0.41 0.00 0.00 32.23 32.34 3bpd h LYS 64 CO -0.32 0.63 0.01 0.78 -2.27 0.00 0.00 179.45 178.28 3bpd h GLY 65 N 1.06 0.23 0.80 5.01 0.00 0.14 0.10 103.07 110.42 3bpd h GLY 65 Ca 0.04 -0.16 0.03 0.00 0.00 0.00 0.00 47.33 47.24 3bpd h GLY 65 CO 0.05 0.15 0.18 -2.08 0.00 0.00 0.00 176.54 174.84 3bpd h VAL 66 N -0.03 0.97 0.56 4.60 2.07 -1.14 0.17 116.25 123.45 3bpd h VAL 66 Ca 0.04 -0.13 -0.03 0.00 0.82 0.00 0.00 66.70 67.40 3bpd h VAL 66 Cb 0.32 0.57 0.01 0.00 -1.52 0.00 0.00 31.29 30.66 3bpd h VAL 66 CO 0.00 0.07 -0.27 0.40 0.02 0.00 0.00 177.57 177.79 3bpd h ILE 67 N 0.37 0.44 -0.88 4.57 2.04 -1.39 -3.08 117.51 119.59 3bpd h ILE 67 Ca 0.16 -0.03 -0.03 0.00 1.00 0.00 0.00 64.86 65.97 3bpd h ILE 67 Cb 0.08 0.45 -0.04 0.00 -0.74 0.00 0.00 36.82 36.57 3bpd h ILE 67 CO -0.12 0.00 0.45 -0.33 0.00 0.00 0.00 178.15 178.16 3bpd h GLU 68 N -0.77 1.25 -1.97 2.37 5.08 -0.81 -2.38 114.58 117.35 3bpd h GLU 68 Ca -0.08 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.12 3bpd h GLU 68 Cb 0.59 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.60 3bpd h GLU 68 CO 0.13 0.94 0.00 -0.25 -1.00 0.00 0.00 179.01 178.82 3bpd n ASP 69 N -4.31 0.00 0.00 1.42 8.00 0.58 -3.87 116.55 118.36 3bpd n ASP 69 Ca 0.09 -0.66 0.00 0.00 0.71 0.00 0.00 54.79 54.93 3bpd n ASP 69 Cb 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.22 3bpd n ASP 69 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3bpd n GLY 71 N 1.64 0.25 3.96 0.44 0.00 -1.20 -5.09 105.19 105.20 3bpd n GLY 71 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 3bpd n GLY 71 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3bpd s GLY 72 N -0.36 1.52 0.01 -0.02 0.00 -0.90 -4.30 107.32 103.28 3bpd s GLY 72 Ca 0.00 -1.16 0.01 0.00 0.00 0.00 0.00 44.72 43.58 3bpd s GLY 72 CO 0.00 -1.03 -0.05 0.54 0.00 0.00 0.00 173.10 172.55 3bpd s VAL 73 N -2.39 0.37 -0.32 1.40 0.11 -0.34 -3.51 120.40 115.73 3bpd s VAL 73 Ca 0.46 -0.56 -0.21 0.00 -2.93 0.00 0.00 61.98 58.73 3bpd s VAL 73 Cb -0.10 -0.38 -0.00 0.00 -1.53 0.00 0.00 36.38 34.36 3bpd s VAL 73 CO 0.35 -0.14 0.68 -0.63 -3.33 0.00 0.00 175.10 172.04 3bpd s ILE 74 N -0.68 4.88 -0.01 7.04 1.01 -1.26 -1.41 121.20 130.76 3bpd s ILE 74 Ca -0.04 0.90 0.11 0.00 0.00 0.00 0.00 60.65 61.62 3bpd s ILE 74 Cb -0.05 -4.06 -0.12 0.00 0.01 0.00 0.00 42.46 38.23 3bpd s ILE 74 CO -0.00 -0.22 1.21 0.45 0.00 0.00 0.00 174.94 176.38 3bpd h HIS 75 N 8.23 0.00 -1.27 3.97 3.86 0.02 -3.49 115.15 126.47 3bpd h HIS 75 Ca -0.26 0.00 0.25 0.00 -1.16 0.00 0.00 60.37 59.20 3bpd h HIS 75 Cb 1.11 0.00 -0.22 0.00 1.06 0.00 0.00 27.41 29.36 3bpd h HIS 75 CO 0.76 0.80 0.87 -1.54 0.86 0.00 0.00 177.93 179.68 3bpd s SER 76 N -6.46 -0.10 -0.35 2.45 1.04 -1.06 -4.98 113.70 104.23 3bpd s SER 76 Ca 0.01 0.05 -0.12 0.00 0.48 0.00 0.00 55.95 56.36 3bpd s SER 76 Cb 0.09 0.10 0.00 0.00 0.10 0.00 0.00 66.02 66.31 3bpd s SER 76 CO 0.80 -0.14 0.22 -0.69 0.98 0.00 0.00 173.24 174.41 3bpd s VAL 77 N -1.82 4.90 -0.01 5.02 1.01 -1.26 -0.29 120.40 127.95 3bpd s VAL 77 Ca 0.09 -0.53 0.07 0.00 0.00 0.00 0.00 61.98 61.61 3bpd s VAL 77 Cb -0.01 -3.61 -0.24 0.00 0.00 0.00 0.00 36.38 32.52 3bpd s VAL 77 CO -0.05 -0.11 0.79 0.44 0.00 0.00 0.00 175.10 176.18 3bpd h ASP 78 N 8.46 0.10 -4.01 3.32 3.32 -0.95 -3.47 116.42 123.18 3bpd h ASP 78 Ca -0.29 -0.17 -0.19 0.00 0.02 0.00 0.00 57.03 56.40 3bpd h ASP 78 Cb 1.13 -0.03 -0.26 0.00 0.22 0.00 0.00 39.33 40.40 3bpd h ASP 78 CO 0.66 1.14 -0.57 -0.70 -1.72 0.00 0.00 179.24 178.05 3bpd s GLU 79 N -2.62 0.20 -0.05 3.56 2.12 -1.20 -4.96 118.70 115.74 3bpd s GLU 79 Ca -0.06 0.04 0.00 0.00 0.36 0.00 0.00 54.97 55.32 3bpd s GLU 79 Cb 0.08 0.09 0.02 0.00 0.26 0.00 0.00 34.13 34.58 3bpd s GLU 79 CO 0.82 -0.03 -0.03 0.08 -0.54 0.00 0.00 175.26 175.56 3bpd s VAL 80 N -0.23 0.50 -0.08 3.70 1.01 -1.26 -1.70 120.40 122.34 3bpd s VAL 80 Ca -0.03 -0.06 0.04 0.00 0.00 0.00 0.00 61.98 61.94 3bpd s VAL 80 Cb -0.02 -0.56 -0.00 0.00 0.00 0.00 0.00 36.38 35.79 3bpd s VAL 80 CO 0.00 0.24 -0.22 -0.69 0.00 0.00 0.00 175.10 174.43 3bpd s VAL 81 N 1.23 1.85 0.01 2.92 1.01 -0.48 -4.98 120.40 121.96 3bpd s VAL 81 Ca -0.06 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 61.01 3bpd s VAL 81 Cb -0.14 -1.60 -0.01 0.00 0.00 0.00 0.00 36.38 34.63 3bpd s VAL 81 CO -0.02 0.52 -0.02 0.00 0.00 0.00 0.00 175.10 175.57 3bpd s ALA 82 N 0.26 0.13 0.00 5.51 0.00 -1.26 0.58 121.76 126.98 3bpd s ALA 82 Ca -0.14 -0.36 0.00 0.00 0.00 0.00 0.00 51.96 51.46 3bpd s ALA 82 Cb -0.16 0.07 0.00 0.00 0.00 0.00 0.00 23.12 23.03 3bpd s ALA 82 CO 0.06 -0.07 0.00 0.41 0.00 0.00 0.00 175.76 176.16 3bpd n GLY 83 N 2.22 0.61 0.08 0.00 0.00 -0.14 -4.80 105.19 103.16 3bpd n GLY 83 Ca -0.19 -2.19 -0.06 0.00 0.00 0.00 0.00 46.02 43.59 3bpd n GLY 83 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3bpd h LYS 84 N 1.55 0.00 -5.78 1.61 1.57 -1.91 -3.33 116.57 110.28 3bpd h LYS 84 Ca 0.00 0.00 -0.68 0.00 -1.87 0.00 0.00 60.65 58.10 3bpd h LYS 84 Cb 0.00 0.00 -0.29 0.00 0.08 0.00 0.00 32.23 32.02 3bpd h LYS 84 CO 0.00 0.54 -0.83 0.42 -0.57 0.00 0.00 179.45 179.01 3bpd s ILE 85 N -2.72 2.53 -0.65 1.86 -1.09 -1.26 -4.96 121.20 114.92 3bpd s ILE 85 Ca -0.03 -0.88 -0.27 0.00 -2.23 0.00 0.00 60.65 57.25 3bpd s ILE 85 Cb 0.08 -1.99 -0.00 0.00 -1.58 0.00 0.00 42.46 38.97 3bpd s ILE 85 CO 0.82 0.56 1.65 -0.63 -1.23 0.00 0.00 174.94 176.11 3bpd s ILE 86 N -0.05 3.49 -0.12 2.92 -1.09 -1.26 -4.82 121.20 120.27 3bpd s ILE 86 Ca -0.05 0.30 -0.21 0.00 -2.23 0.00 0.00 60.65 58.45 3bpd s ILE 86 Cb -0.14 -4.28 -0.03 0.00 -1.58 0.00 0.00 42.46 36.43 3bpd s ILE 86 CO 0.04 -1.22 0.62 -0.69 -1.23 0.00 0.00 174.94 172.47 3bpd s VAL 87 N 7.83 5.08 0.26 2.92 1.01 -1.26 -5.06 120.40 131.17 3bpd s VAL 87 Ca 0.56 1.25 -0.05 0.00 0.00 0.00 0.00 61.98 63.74 3bpd s VAL 87 Cb -0.11 -3.96 -0.05 0.00 0.00 0.00 0.00 36.38 32.26 3bpd s VAL 87 CO 0.19 0.23 0.53 -1.61 0.00 0.00 0.00 175.10 174.44 3bpd s GLU 88 N 1.05 3.64 0.33 2.72 0.41 -1.26 -4.94 118.70 120.65 3bpd s GLU 88 Ca 0.32 -0.00 -0.29 0.00 -0.41 0.00 0.00 54.97 54.59 3bpd s GLU 88 Cb -0.16 -2.68 -0.10 0.00 -1.78 0.00 0.00 34.13 29.40 3bpd s GLU 88 CO 0.14 0.26 1.38 0.45 -0.49 0.00 0.00 175.26 177.00 3bpd s SER 89 N -3.02 6.63 -0.52 -0.19 0.15 -1.26 -4.99 113.70 110.49 3bpd s SER 89 Ca 0.44 2.79 -0.13 0.00 0.70 0.00 0.00 55.95 59.75 3bpd s SER 89 Cb -0.11 -2.65 0.13 0.00 -1.71 0.00 0.00 66.02 61.68 3bpd s SER 89 CO 0.28 -0.66 0.44 -0.69 1.20 0.00 0.00 173.24 173.82 3bpd s VAL 90 N -0.94 4.77 -2.00 4.45 1.01 -1.26 -5.33 120.40 121.10 3bpd s VAL 90 Ca 0.52 -1.69 0.25 0.00 0.00 0.00 0.00 61.98 61.06 3bpd s VAL 90 Cb -0.42 -4.09 0.72 0.00 0.00 0.00 0.00 36.38 32.59 3bpd s VAL 90 CO 0.54 -0.84 1.87 -1.84 0.00 0.00 0.00 175.10 174.84