#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f2r h GLU 2 N 0.00 0.00 -6.19 2.12 9.09 -2.09 -3.43 114.58 114.08 1f2r h GLU 2 Ca 0.00 0.00 -0.71 0.00 0.05 0.00 0.00 59.36 58.70 1f2r h GLU 2 Cb 0.00 0.00 0.02 0.00 -1.65 0.00 0.00 28.75 27.12 1f2r h GLU 2 CO 0.00 0.00 0.85 -0.11 0.05 0.00 0.00 179.01 179.80 1f2r n LEU 3 N -2.90 2.41 -4.50 3.06 0.00 -1.26 -4.71 117.00 109.09 1f2r n LEU 3 Ca -0.02 1.07 -0.42 0.00 0.00 0.00 0.00 56.01 56.64 1f2r n LEU 3 Cb 0.26 -1.18 -0.08 0.00 0.00 0.00 0.00 43.42 42.42 1f2r n LEU 3 CO 0.15 -0.48 2.02 -1.54 0.00 0.00 0.00 177.39 177.55 1f2r n SER 4 N 5.03 1.63 -3.78 1.96 3.41 -1.26 -4.86 113.62 115.74 1f2r n SER 4 Ca 0.25 -0.02 -0.29 0.00 -0.26 0.00 0.00 58.87 58.54 1f2r n SER 4 Cb 0.16 -1.28 -0.13 0.00 -0.26 0.00 0.00 64.21 62.70 1f2r n SER 4 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 1f2r s ARG 5 N 7.90 1.73 0.00 4.33 6.06 -1.26 -4.80 118.95 132.91 1f2r s ARG 5 Ca 1.13 -2.52 0.00 0.00 -2.50 0.00 0.00 55.73 51.84 1f2r s ARG 5 Cb -0.72 -2.76 0.00 0.00 0.06 0.00 0.00 34.95 31.53 1f2r s ARG 5 CO 0.40 -1.21 0.54 0.41 -2.50 0.00 0.00 175.30 172.95 1f2r n GLY 6 N 2.94 0.04 0.00 8.12 0.00 -1.26 -4.60 105.19 110.43 1f2r n GLY 6 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1f2r n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f2r n ALA 7 N -0.14 0.00 -2.02 4.61 0.00 -1.26 -4.89 120.51 116.80 1f2r n ALA 7 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.16 1f2r n ALA 7 Cb 0.21 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.69 1f2r n ALA 7 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1f2r s SER 8 N 0.00 5.63 0.60 0.00 0.15 -1.26 -4.90 113.70 113.92 1f2r s SER 8 Ca 0.00 0.90 0.00 0.00 0.70 0.00 0.00 55.95 57.55 1f2r s SER 8 Cb 0.00 -1.86 0.00 0.00 -1.71 0.00 0.00 66.02 62.45 1f2r s SER 8 CO 0.00 -1.11 0.00 0.00 1.20 0.00 0.00 173.24 173.33 1f2r n ALA 9 N -2.70 -2.20 -1.00 5.45 0.00 -1.26 -4.88 120.51 113.91 1f2r n ALA 9 Ca 0.05 0.54 0.00 0.00 0.00 0.00 0.00 53.44 54.03 1f2r n ALA 9 Cb 0.57 -1.49 0.00 0.00 0.00 0.00 0.00 19.45 18.53 1f2r n ALA 9 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1f2r n PRO 10 N -2.85 1.26 -3.96 0.00 -0.02 -1.26 -4.44 135.00 123.72 1f2r n PRO 10 Ca -0.01 0.00 -0.42 0.00 -2.02 0.00 0.00 63.50 61.04 1f2r n PRO 10 Cb 0.51 0.00 0.03 0.00 -0.02 0.00 0.00 33.50 34.02 1f2r n PRO 10 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 1f2r n ASP 11 N 0.00 -4.50 -4.60 2.55 -0.08 -1.26 -4.88 116.55 103.78 1f2r n ASP 11 Ca 0.00 -1.22 -0.30 0.00 -1.51 0.00 0.00 54.79 51.76 1f2r n ASP 11 Cb 0.00 -2.13 0.20 0.00 2.34 0.00 0.00 41.12 41.53 1f2r n ASP 11 CO 0.00 0.00 0.00 -2.16 0.12 0.00 0.00 177.20 175.16 1f2r s PRO 12 N -7.00 0.20 0.30 -0.67 0.05 -1.26 -4.93 135.00 121.69 1f2r s PRO 12 Ca 0.48 1.20 0.23 0.00 0.05 0.00 0.00 61.00 62.96 1f2r s PRO 12 Cb -0.24 -1.66 0.29 0.00 0.05 0.00 0.00 34.50 32.95 1f2r s PRO 12 CO 0.94 -3.07 1.42 -0.44 0.05 0.00 0.00 177.00 175.89 1f2r h ASP 13 N -2.17 0.00 -0.41 6.66 5.19 -1.90 -3.25 116.42 120.54 1f2r h ASP 13 Ca -0.51 -0.03 -0.05 0.00 -0.62 0.00 0.00 57.03 55.82 1f2r h ASP 13 Cb 1.30 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.78 1f2r h ASP 13 CO 0.46 0.01 0.06 0.47 -3.12 0.00 0.00 179.24 177.12 1f2r n ASP 14 N -2.73 4.01 -3.79 6.45 8.00 -1.26 -4.50 116.55 122.72 1f2r n ASP 14 Ca 0.03 -2.67 -0.42 0.00 0.71 0.00 0.00 54.79 52.44 1f2r n ASP 14 Cb 0.51 -0.64 0.00 0.00 -0.02 0.00 0.00 41.12 40.98 1f2r n ASP 14 CO 0.00 0.00 0.00 1.33 -0.39 0.00 0.00 177.20 178.14 1f2r n VAL 15 N 0.27 3.62 -2.93 2.53 0.24 -1.23 -4.45 118.33 116.38 1f2r n VAL 15 Ca 0.21 -3.28 -0.09 0.00 -2.04 0.00 0.00 64.34 59.14 1f2r n VAL 15 Cb 0.92 -2.56 0.04 0.00 -1.47 0.00 0.00 33.84 30.78 1f2r n VAL 15 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1f2r n ARG 16 N 5.83 -1.66 -0.23 7.34 1.74 -1.26 -4.76 116.66 123.66 1f2r n ARG 16 Ca 0.50 0.93 -0.06 0.00 -0.77 0.00 0.00 57.85 58.44 1f2r n ARG 16 Cb 0.39 -5.15 -0.01 0.00 -1.02 0.00 0.00 32.46 26.67 1f2r n ARG 16 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1f2r n PRO 17 N -2.55 0.62 -2.08 5.56 -0.05 -1.26 -4.59 135.00 130.64 1f2r n PRO 17 Ca -0.04 -0.70 0.00 0.00 -0.05 0.00 0.00 63.50 62.71 1f2r n PRO 17 Cb 0.57 -2.05 0.00 0.00 -0.05 0.00 0.00 33.50 31.97 1f2r n PRO 17 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 175.50 176.73 1f2r n LEU 18 N 4.42 -5.60 -4.08 1.53 4.77 -1.26 -4.90 117.00 111.89 1f2r n LEU 18 Ca 0.13 3.13 -0.36 0.00 -0.03 0.00 0.00 56.01 58.89 1f2r n LEU 18 Cb 0.06 -3.06 -0.10 0.00 -2.33 0.00 0.00 43.42 37.99 1f2r n LEU 18 CO 0.51 -1.76 0.01 -0.75 -1.33 0.00 0.00 177.39 174.06 1f2r s LYS 19 N -0.48 2.48 -1.00 3.23 2.47 0.51 -4.79 119.74 122.16 1f2r s LYS 19 Ca 0.00 -2.54 -0.26 0.00 -1.56 0.00 0.00 55.97 51.62 1f2r s LYS 19 Cb 0.00 -3.67 -0.16 0.00 -1.46 0.00 0.00 37.83 32.53 1f2r s LYS 19 CO 0.00 -1.16 2.15 -2.14 0.16 0.00 0.00 175.35 174.36 1f2r s PRO 20 N -0.09 1.62 0.48 4.03 0.02 -1.24 -2.57 135.00 137.26 1f2r s PRO 20 Ca 0.17 -0.29 -0.05 0.00 0.02 0.00 0.00 61.00 60.85 1f2r s PRO 20 Cb -0.21 -4.98 -0.03 0.00 0.02 0.00 0.00 34.50 29.30 1f2r s PRO 20 CO -0.03 -4.80 0.78 0.00 -0.33 0.00 0.00 177.00 172.63 1f2r s LEU 22 N -4.74 5.73 0.33 0.00 1.43 0.44 -0.40 118.68 121.47 1f2r s LEU 22 Ca 0.47 -1.76 -0.26 0.00 -1.03 0.00 0.00 54.13 51.55 1f2r s LEU 22 Cb -0.10 -2.07 -0.10 0.00 0.03 0.00 0.00 46.19 43.95 1f2r s LEU 22 CO 0.45 -0.71 0.95 -0.76 0.23 0.00 0.00 176.35 176.51 1f2r s LEU 23 N 1.46 4.31 -0.00 1.79 2.01 -0.58 -0.51 118.68 127.14 1f2r s LEU 23 Ca 0.04 1.84 -0.00 0.00 0.01 0.00 0.00 54.13 56.02 1f2r s LEU 23 Cb -0.26 -4.05 0.00 0.00 0.01 0.00 0.00 46.19 41.89 1f2r s LEU 23 CO 0.01 -0.10 0.01 -0.60 1.01 0.00 0.00 176.35 176.68 1f2r s ARG 24 N -2.14 -0.00 -0.22 1.70 3.00 -0.34 -0.70 118.95 120.24 1f2r s ARG 24 Ca 0.51 0.03 -0.06 0.00 -1.00 0.00 0.00 55.73 55.21 1f2r s ARG 24 Cb -0.18 -0.03 -0.03 0.00 0.00 0.00 0.00 34.95 34.71 1f2r s ARG 24 CO 0.23 -0.02 0.03 0.50 0.00 0.00 0.00 175.30 176.04 1f2r s ARG 25 N 0.15 3.65 1.02 5.12 3.52 -1.26 -1.49 118.95 129.66 1f2r s ARG 25 Ca -0.01 -0.49 -0.19 0.00 -0.13 0.00 0.00 55.73 54.90 1f2r s ARG 25 Cb -0.02 -3.19 -0.06 0.00 -1.56 0.00 0.00 34.95 30.13 1f2r s ARG 25 CO -0.00 -0.06 -0.53 -1.71 -0.81 0.00 0.00 175.30 172.18 1f2r n ASN 26 N 4.51 -3.40 0.00 -2.12 5.15 -1.26 -1.85 115.26 116.28 1f2r n ASN 26 Ca -0.17 0.09 0.00 0.00 -0.60 0.00 0.00 54.58 53.90 1f2r n ASN 26 Cb 0.52 -0.84 0.00 0.00 -0.53 0.00 0.00 39.78 38.93 1f2r n ASN 26 CO 0.00 0.00 0.00 1.41 1.40 0.00 0.00 177.26 180.07 1f2r n HIS 27 N -3.51 0.00 -3.20 1.20 8.25 -1.26 -4.86 115.22 111.84 1f2r n HIS 27 Ca 0.01 0.00 0.01 0.00 -0.26 0.00 0.00 57.72 57.48 1f2r n HIS 27 Cb 0.62 -1.43 -0.01 0.00 1.12 0.00 0.00 29.99 30.30 1f2r n HIS 27 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 1f2r s SER 28 N -2.02 -1.51 -0.35 0.41 0.01 -0.77 -5.05 113.70 104.41 1f2r s SER 28 Ca 0.00 -0.53 -0.27 0.00 1.31 0.00 0.00 55.95 56.46 1f2r s SER 28 Cb 0.00 1.96 -0.29 0.00 0.21 0.00 0.00 66.02 67.91 1f2r s SER 28 CO 0.00 -0.21 1.74 0.54 0.41 0.00 0.00 173.24 175.73 1f2r n ARG 29 N 4.69 0.60 -3.64 12.44 5.12 -1.26 -4.26 116.66 130.35 1f2r n ARG 29 Ca 0.09 -1.38 -0.24 0.00 -1.93 0.00 0.00 57.85 54.39 1f2r n ARG 29 Cb 0.56 -2.74 -0.17 0.00 -1.16 0.00 0.00 32.46 28.95 1f2r n ARG 29 CO 0.00 0.00 0.00 0.34 -1.93 0.00 0.00 177.63 176.04 1f2r s ASP 30 N 6.30 2.04 0.26 0.55 2.15 -1.26 -5.11 116.67 121.61 1f2r s ASP 30 Ca 0.65 -0.43 -0.08 0.00 0.43 0.00 0.00 52.55 53.13 1f2r s ASP 30 Cb 0.14 -0.26 -0.06 0.00 -0.30 0.00 0.00 42.92 42.44 1f2r s ASP 30 CO 0.25 -0.31 0.56 -1.10 -0.17 0.00 0.00 175.17 174.40 1f2r s GLN 31 N 2.11 3.73 -0.09 4.34 -0.21 -1.26 -4.23 119.66 124.06 1f2r s GLN 31 Ca 0.03 0.18 0.01 0.00 0.02 0.00 0.00 55.36 55.59 1f2r s GLN 31 Cb -0.15 -2.63 0.02 0.00 1.00 0.00 0.00 33.01 31.25 1f2r s GLN 31 CO -0.07 0.25 -0.08 -1.01 -2.12 0.00 0.00 175.29 172.26 1f2r s HIS 32 N -1.96 1.36 -0.22 0.91 3.76 0.12 -4.90 115.29 114.37 1f2r s HIS 32 Ca 0.46 -0.59 -0.29 0.00 -0.15 0.00 0.00 55.06 54.49 1f2r s HIS 32 Cb -0.11 -1.10 -0.01 0.00 1.11 0.00 0.00 32.58 32.46 1f2r s HIS 32 CO 0.25 -0.40 1.38 0.20 -0.85 0.00 0.00 174.74 175.33 1f2r s GLY 33 N 1.31 1.45 -0.15 -2.22 0.00 -1.26 -1.53 107.32 104.91 1f2r s GLY 33 Ca -0.03 0.36 0.00 0.00 0.00 0.00 0.00 44.72 45.05 1f2r s GLY 33 CO -0.03 2.68 -0.13 -1.34 0.00 0.00 0.00 173.10 174.28 1f2r s VAL 34 N 4.24 1.52 -0.58 1.40 -7.23 0.46 -4.94 120.40 115.27 1f2r s VAL 34 Ca 0.60 -0.64 -0.26 0.00 -1.81 0.00 0.00 61.98 59.87 1f2r s VAL 34 Cb -0.21 -1.46 0.04 0.00 0.56 0.00 0.00 36.38 35.31 1f2r s VAL 34 CO 0.22 0.41 1.07 0.00 -0.31 0.00 0.00 175.10 176.49 1f2r s ALA 35 N 1.50 3.06 -0.02 1.32 0.00 -1.26 -0.72 121.76 125.64 1f2r s ALA 35 Ca 0.04 -1.12 0.00 0.00 0.00 0.00 0.00 51.96 50.89 1f2r s ALA 35 Cb -0.13 -3.90 0.02 0.00 0.00 0.00 0.00 23.12 19.10 1f2r s ALA 35 CO -0.10 -2.59 -0.00 0.00 0.00 0.00 0.00 175.76 173.07 1f2r s ALA 36 N 4.50 0.22 0.00 0.00 0.00 -1.06 -4.75 121.76 120.67 1f2r s ALA 36 Ca 0.35 0.09 0.00 0.00 0.00 0.00 0.00 51.96 52.40 1f2r s ALA 36 Cb -0.10 -0.19 0.00 0.00 0.00 0.00 0.00 23.12 22.82 1f2r s ALA 36 CO 0.21 -0.03 0.00 0.45 0.00 0.00 0.00 175.76 176.39 1f2r n SER 37 N 3.69 0.00 -4.85 0.00 2.88 -1.26 -0.36 113.62 113.72 1f2r n SER 37 Ca -0.21 0.31 -0.32 0.00 -1.33 0.00 0.00 58.87 57.32 1f2r n SER 37 Cb 0.54 -0.42 -0.05 0.00 -0.75 0.00 0.00 64.21 63.52 1f2r n SER 37 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1f2r s SER 38 N -2.92 6.71 0.22 -3.46 0.15 -1.26 -4.72 113.70 108.42 1f2r s SER 38 Ca 0.00 1.39 -0.15 0.00 0.70 0.00 0.00 55.95 57.89 1f2r s SER 38 Cb 0.00 -2.42 0.25 0.00 -1.71 0.00 0.00 66.02 62.14 1f2r s SER 38 CO 0.00 -0.37 1.59 0.25 1.20 0.00 0.00 173.24 175.91 1f2r h LEU 39 N 1.65 -0.98 -0.96 3.45 6.46 -1.88 0.41 115.31 123.46 1f2r h LEU 39 Ca -0.48 0.25 0.30 0.00 -0.12 0.00 0.00 57.88 57.83 1f2r h LEU 39 Cb 1.18 0.56 -0.16 0.00 -0.73 0.00 0.00 40.66 41.51 1f2r h LEU 39 CO 0.63 -0.28 0.30 -0.33 -0.62 0.00 0.00 178.44 178.14 1f2r h GLU 40 N -0.05 0.11 -0.30 1.25 5.08 -1.95 0.50 114.58 119.22 1f2r h GLU 40 Ca 0.33 -0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.63 1f2r h GLU 40 Cb 0.58 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 1f2r h GLU 40 CO -0.80 0.07 -0.00 0.93 -1.00 0.00 0.00 179.01 178.21 1f2r h GLU 41 N 0.12 0.52 0.39 2.33 5.08 -0.55 -2.69 114.58 119.78 1f2r h GLU 41 Ca 0.66 -0.17 -0.02 0.00 -1.00 0.00 0.00 59.36 58.84 1f2r h GLU 41 Cb 1.51 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.71 1f2r h GLU 41 CO -0.75 0.67 -0.19 1.25 -1.00 0.00 0.00 179.01 178.99 1f2r h LEU 42 N 0.31 -0.44 -0.37 1.33 5.85 0.18 -2.70 115.31 119.46 1f2r h LEU 42 Ca 0.08 -0.11 0.04 0.00 0.84 0.00 0.00 57.88 58.73 1f2r h LEU 42 Cb 0.44 0.11 -0.06 0.00 0.37 0.00 0.00 40.66 41.52 1f2r h LEU 42 CO 0.02 -0.12 -0.41 -0.09 -0.34 0.00 0.00 178.44 177.50 1f2r h ARG 43 N -0.80 -0.23 -0.54 1.25 1.12 -0.65 -0.08 114.38 114.45 1f2r h ARG 43 Ca -0.05 0.02 0.07 0.00 -1.11 0.00 0.00 59.98 58.90 1f2r h ARG 43 Cb 0.53 0.05 -0.10 0.00 -0.01 0.00 0.00 29.97 30.45 1f2r h ARG 43 CO 0.09 -0.15 -0.52 1.03 -3.11 0.00 0.00 179.97 177.31 1f2r h SER 44 N -0.24 -1.78 -0.91 -3.80 0.87 -1.53 0.31 113.55 106.48 1f2r h SER 44 Ca 0.06 0.26 0.23 0.00 -1.23 0.00 0.00 61.79 61.11 1f2r h SER 44 Cb 0.41 0.76 -0.13 0.00 -0.44 0.00 0.00 62.40 63.00 1f2r h SER 44 CO -0.48 -0.36 0.42 0.11 -0.53 0.00 0.00 176.83 175.99 1f2r h LYS 45 N -0.29 0.40 0.00 2.24 1.79 -0.95 0.90 116.57 120.65 1f2r h LYS 45 Ca 0.12 -0.02 -0.04 0.00 -2.18 0.00 0.00 60.65 58.53 1f2r h LYS 45 Cb 0.56 -0.09 -0.01 0.00 -1.58 0.00 0.00 32.23 31.12 1f2r h LYS 45 CO -0.67 0.26 -0.20 0.00 -1.08 0.00 0.00 179.45 177.76 1f2r h ALA 46 N 1.72 1.22 -0.01 3.86 0.00 0.14 0.11 119.26 126.29 1f2r h ALA 46 Ca 0.58 -0.18 -0.18 0.00 0.00 0.00 0.00 54.91 55.12 1f2r h ALA 46 Cb 1.11 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 18.88 1f2r h ALA 46 CO -0.53 0.25 -0.71 0.00 0.00 0.00 0.00 179.25 178.25 1f2r h GLU 48 N 0.05 0.00 0.12 0.00 4.81 -1.14 0.42 114.58 118.85 1f2r h GLU 48 Ca -0.09 0.00 -0.31 0.00 -0.13 0.00 0.00 59.36 58.83 1f2r h GLU 48 Cb 1.40 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.78 1f2r h GLU 48 CO 0.14 0.51 -1.62 -0.07 -0.73 0.00 0.00 179.01 177.25 1f2r h LEU 49 N 0.00 0.41 -1.35 1.64 4.07 -1.02 -3.36 115.31 115.70 1f2r h LEU 49 Ca -0.01 -0.87 0.00 0.00 0.08 0.00 0.00 57.88 57.09 1f2r h LEU 49 Cb 1.32 -0.13 0.00 0.00 1.08 0.00 0.00 40.66 42.92 1f2r h LEU 49 CO 0.07 1.71 -0.18 0.18 -1.08 0.00 0.00 178.44 179.13 1f2r n LEU 50 N -3.79 2.28 -3.47 1.67 4.77 0.44 -4.96 117.00 113.94 1f2r n LEU 50 Ca -0.27 -0.78 -0.23 0.00 -0.03 0.00 0.00 56.01 54.71 1f2r n LEU 50 Cb 0.96 -0.01 0.08 0.00 -2.33 0.00 0.00 43.42 42.11 1f2r n LEU 50 CO 0.42 0.39 0.23 0.00 -1.33 0.00 0.00 177.39 177.10 1f2r n ALA 51 N 0.54 -1.31 -2.17 -1.18 0.00 0.14 -4.85 120.51 111.69 1f2r n ALA 51 Ca 0.13 0.36 -0.30 0.00 0.00 0.00 0.00 53.44 53.63 1f2r n ALA 51 Cb 0.50 -5.15 -0.05 0.00 0.00 0.00 0.00 19.45 14.75 1f2r n ALA 51 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1f2r s ILE 52 N -3.31 3.60 0.84 0.00 -1.09 -0.80 -4.95 121.20 115.49 1f2r s ILE 52 Ca 0.53 -0.73 -0.16 0.00 -2.23 0.00 0.00 60.65 58.06 1f2r s ILE 52 Cb -0.23 -4.43 -0.07 0.00 -1.58 0.00 0.00 42.46 36.15 1f2r s ILE 52 CO 0.70 -1.19 -0.05 -0.67 -1.23 0.00 0.00 174.94 172.51 1f2r n ASP 53 N 12.95 -3.41 0.01 3.58 2.03 -1.26 -4.79 116.55 125.66 1f2r n ASP 53 Ca 0.41 0.40 0.09 0.00 0.52 0.00 0.00 54.79 56.21 1f2r n ASP 53 Cb 0.47 -1.01 0.40 0.00 -0.72 0.00 0.00 41.12 40.26 1f2r n ASP 53 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1f2r n LYS 54 N 0.44 0.02 0.00 -0.67 3.00 -1.26 -2.33 118.16 117.36 1f2r n LYS 54 Ca 0.05 0.20 0.14 0.00 -0.00 0.00 0.00 58.31 58.69 1f2r n LYS 54 Cb 0.52 -1.53 0.53 0.00 0.00 0.00 0.00 35.03 34.55 1f2r n LYS 54 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1f2r n SER 55 N -1.57 0.13 -0.60 3.14 2.88 -1.26 -3.20 113.62 113.14 1f2r n SER 55 Ca 0.04 0.31 0.12 0.00 -1.33 0.00 0.00 58.87 58.01 1f2r n SER 55 Cb 0.22 -0.31 0.23 0.00 -0.75 0.00 0.00 64.21 63.60 1f2r n SER 55 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1f2r n LEU 56 N -1.50 2.03 -4.89 2.46 4.77 -0.98 -4.94 117.00 113.95 1f2r n LEU 56 Ca 0.07 -0.68 -0.30 0.00 -0.03 0.00 0.00 56.01 55.07 1f2r n LEU 56 Cb 0.34 -0.02 0.06 0.00 -2.33 0.00 0.00 43.42 41.47 1f2r n LEU 56 CO 0.29 0.35 0.76 0.42 -1.33 0.00 0.00 177.39 177.89 1f2r s THR 57 N -2.21 2.96 0.07 -5.08 -4.23 -1.19 -2.54 115.64 103.42 1f2r s THR 57 Ca 0.28 0.31 -0.31 0.00 -1.18 0.00 0.00 61.69 60.79 1f2r s THR 57 Cb 0.20 -3.31 -0.07 0.00 1.34 0.00 0.00 72.50 70.66 1f2r s THR 57 CO 0.42 -0.41 1.39 -2.16 -0.54 0.00 0.00 174.62 173.31 1f2r s PRO 58 N -5.44 4.31 0.76 3.99 0.05 -1.26 -4.93 135.00 132.49 1f2r s PRO 58 Ca 0.60 2.02 -0.12 0.00 0.05 0.00 0.00 61.00 63.54 1f2r s PRO 58 Cb -0.11 -3.39 0.05 0.00 0.05 0.00 0.00 34.50 31.11 1f2r s PRO 58 CO 0.51 -0.48 1.13 0.42 0.05 0.00 0.00 177.00 178.62 1f2r s ILE 59 N 1.62 2.90 -0.22 0.56 1.01 -1.26 -4.45 121.20 121.37 1f2r s ILE 59 Ca 0.64 0.35 0.01 0.00 0.00 0.00 0.00 60.65 61.66 1f2r s ILE 59 Cb -0.34 -2.78 0.05 0.00 0.01 0.00 0.00 42.46 39.40 1f2r s ILE 59 CO 0.29 -0.33 -0.10 -0.89 0.00 0.00 0.00 174.94 173.91 1f2r s THR 60 N -2.54 1.80 -0.74 2.92 2.01 -0.74 -4.92 115.64 113.42 1f2r s THR 60 Ca 0.66 -1.21 -0.18 0.00 0.31 0.00 0.00 61.69 61.27 1f2r s THR 60 Cb -0.21 -1.89 0.13 0.00 0.01 0.00 0.00 72.50 70.53 1f2r s THR 60 CO 0.50 0.10 0.87 -0.76 -0.69 0.00 0.00 174.62 174.64 1f2r s LEU 61 N 1.31 5.41 -0.18 4.42 1.43 -1.26 -1.04 118.68 128.76 1f2r s LEU 61 Ca -0.04 -1.78 -0.07 0.00 -1.03 0.00 0.00 54.13 51.21 1f2r s LEU 61 Cb -0.17 -2.33 -0.04 0.00 0.03 0.00 0.00 46.19 43.68 1f2r s LEU 61 CO -0.07 -1.05 0.07 0.68 0.23 0.00 0.00 176.35 176.21 1f2r s VAL 62 N 2.42 4.89 0.20 -1.59 -7.23 -0.90 -0.43 120.40 117.76 1f2r s VAL 62 Ca 0.20 -0.00 -0.32 0.00 -1.81 0.00 0.00 61.98 60.05 1f2r s VAL 62 Cb -0.15 -3.20 -0.12 0.00 0.56 0.00 0.00 36.38 33.47 1f2r s VAL 62 CO -0.01 0.48 1.73 0.18 -0.31 0.00 0.00 175.10 177.17 1f2r n LEU 63 N 3.37 3.98 0.19 1.32 4.77 -1.15 -1.98 117.00 127.50 1f2r n LEU 63 Ca -0.17 1.05 0.03 0.00 -0.03 0.00 0.00 56.01 56.89 1f2r n LEU 63 Cb 0.52 -1.57 0.37 0.00 -2.33 0.00 0.00 43.42 40.41 1f2r n LEU 63 CO 0.35 0.17 0.74 0.00 -1.33 0.00 0.00 177.39 177.32 1f2r h ALA 64 N 6.92 1.41 0.40 -1.18 0.00 -1.73 1.04 119.26 126.13 1f2r h ALA 64 Ca -0.43 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.13 1f2r h ALA 64 Cb 1.20 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.94 1f2r h ALA 64 CO 0.95 0.44 -0.19 0.93 0.00 0.00 0.00 179.25 181.39 1f2r h GLU 65 N 0.01 -0.52 0.00 0.00 5.08 -1.89 -3.40 114.58 113.85 1f2r h GLU 65 Ca -0.00 0.04 -0.41 0.00 -1.00 0.00 0.00 59.36 57.98 1f2r h GLU 65 Cb 0.63 0.12 -0.06 0.00 0.50 0.00 0.00 28.75 29.93 1f2r h GLU 65 CO 0.05 -0.21 -2.36 -0.25 -1.00 0.00 0.00 179.01 175.24 1f2r n ASP 66 N -5.18 1.93 0.00 1.42 8.00 -1.21 -5.02 116.55 116.49 1f2r n ASP 66 Ca -0.10 0.33 0.00 0.00 0.71 0.00 0.00 54.79 55.74 1f2r n ASP 66 Cb 0.29 -0.80 0.00 0.00 -0.02 0.00 0.00 41.12 40.59 1f2r n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1f2r n GLY 67 N 1.30 1.19 3.68 0.44 0.00 0.36 -4.95 105.19 107.22 1f2r n GLY 67 Ca -0.50 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.10 1f2r n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1f2r s THR 68 N -2.00 3.27 0.16 2.61 2.01 -1.26 -4.44 115.64 115.99 1f2r s THR 68 Ca 0.00 0.65 -0.31 0.00 0.31 0.00 0.00 61.69 62.33 1f2r s THR 68 Cb 0.00 -3.42 -0.10 0.00 0.01 0.00 0.00 72.50 68.99 1f2r s THR 68 CO 0.00 -0.01 1.65 -0.63 -0.69 0.00 0.00 174.62 174.93 1f2r s ILE 69 N 2.83 2.52 -0.93 1.82 1.01 -1.26 -2.92 121.20 124.27 1f2r s ILE 69 Ca 0.72 0.30 -0.01 0.00 0.00 0.00 0.00 60.65 61.67 1f2r s ILE 69 Cb -0.37 -3.19 0.29 0.00 0.01 0.00 0.00 42.46 39.20 1f2r s ILE 69 CO 0.31 0.02 1.24 0.52 0.00 0.00 0.00 174.94 177.03 1f2r n VAL 70 N 4.16 4.36 0.08 2.92 0.31 0.42 -4.81 118.33 125.77 1f2r n VAL 70 Ca 0.15 -5.71 -0.05 0.00 -0.01 0.00 0.00 64.34 58.73 1f2r n VAL 70 Cb 0.38 -2.07 0.12 0.00 -0.91 0.00 0.00 33.84 31.36 1f2r n VAL 70 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1f2r n ASP 71 N 1.13 3.23 -2.25 4.52 -0.08 -1.26 -4.57 116.55 117.28 1f2r n ASP 71 Ca 0.27 -2.58 -0.08 0.00 -1.51 0.00 0.00 54.79 50.89 1f2r n ASP 71 Cb 0.36 -0.62 -0.02 0.00 2.34 0.00 0.00 41.12 43.17 1f2r n ASP 71 CO 0.00 0.00 0.00 -0.90 0.12 0.00 0.00 177.20 176.42 1f2r n ASP 72 N -0.01 1.01 -1.54 1.67 5.75 -1.26 -5.08 116.55 117.09 1f2r n ASP 72 Ca 0.20 -1.71 0.03 0.00 -0.01 0.00 0.00 54.79 53.30 1f2r n ASP 72 Cb 0.87 0.34 0.02 0.00 -1.03 0.00 0.00 41.12 41.32 1f2r n ASP 72 CO 0.00 0.00 0.00 -0.90 -0.11 0.00 0.00 177.20 176.19 1f2r n ASP 73 N -1.90 0.90 0.00 -1.12 5.75 -1.26 -4.78 116.55 114.14 1f2r n ASP 73 Ca -0.02 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 52.76 1f2r n ASP 73 Cb 0.20 -0.27 0.00 0.00 -1.03 0.00 0.00 41.12 40.02 1f2r n ASP 73 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1f2r n ASP 74 N 0.41 0.47 0.00 -1.12 8.00 -1.26 -4.69 116.55 118.35 1f2r n ASP 74 Ca 0.04 -1.01 0.00 0.00 0.71 0.00 0.00 54.79 54.53 1f2r n ASP 74 Cb 1.11 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.21 1f2r n ASP 74 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1f2r n TYR 75 N -0.00 0.00 0.76 1.24 9.36 -1.26 -4.70 117.16 122.55 1f2r n TYR 75 Ca 0.00 0.00 0.12 0.00 3.32 0.00 0.00 57.90 61.34 1f2r n TYR 75 Cb 0.14 0.00 0.22 0.00 -0.63 0.00 0.00 39.34 39.07 1f2r n TYR 75 CO 0.00 0.00 0.00 1.97 0.22 0.00 0.00 176.86 179.05 1f2r n PHE 76 N -0.44 0.25 0.55 2.98 1.16 -1.26 -3.98 117.46 116.72 1f2r n PHE 76 Ca 0.00 -0.13 0.12 0.00 -1.87 0.00 0.00 57.45 55.57 1f2r n PHE 76 Cb 0.02 0.00 0.17 0.00 -1.61 0.00 0.00 39.48 38.06 1f2r n PHE 76 CO 0.00 0.00 0.00 1.28 -1.87 0.00 0.00 176.76 176.17 1f2r n LEU 77 N 1.20 3.30 -0.06 5.98 4.77 -1.26 -4.46 117.00 126.47 1f2r n LEU 77 Ca 0.17 -1.32 -0.09 0.00 -0.03 0.00 0.00 56.01 54.74 1f2r n LEU 77 Cb 0.55 -0.16 -0.08 0.00 -2.33 0.00 0.00 43.42 41.40 1f2r n LEU 77 CO 0.15 0.66 0.25 0.00 -1.33 0.00 0.00 177.39 177.12 1f2r n LEU 79 N -4.69 -4.15 -4.36 0.00 4.77 -1.26 -4.88 117.00 102.44 1f2r n LEU 79 Ca -0.06 0.48 -0.29 0.00 -0.03 0.00 0.00 56.01 56.11 1f2r n LEU 79 Cb 0.30 -0.85 0.27 0.00 -2.33 0.00 0.00 43.42 40.81 1f2r n LEU 79 CO 0.21 -5.10 0.38 -2.65 -1.33 0.00 0.00 177.39 168.90 1f2r n PRO 80 N 1.68 -3.37 -0.44 3.23 -0.01 -1.26 -4.70 135.00 130.13 1f2r n PRO 80 Ca 0.05 -0.98 -0.12 0.00 -0.01 0.00 0.00 63.50 62.44 1f2r n PRO 80 Cb 0.50 -2.04 -0.01 0.00 -0.01 0.00 0.00 33.50 31.94 1f2r n PRO 80 CO 0.00 0.00 0.00 -1.13 -0.01 0.00 0.00 175.50 174.36 1f2r n SER 81 N -5.08 2.89 0.00 2.55 3.41 -1.26 -4.50 113.62 111.63 1f2r n SER 81 Ca 0.06 -2.16 0.00 0.00 -0.26 0.00 0.00 58.87 56.51 1f2r n SER 81 Cb 0.56 -0.83 0.00 0.00 -0.26 0.00 0.00 64.21 63.68 1f2r n SER 81 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 1f2r n ASN 82 N 4.37 0.00 -3.57 4.04 4.13 -1.16 -4.47 115.26 118.60 1f2r n ASN 82 Ca 0.26 0.00 -0.17 0.00 1.68 0.00 0.00 54.58 56.35 1f2r n ASN 82 Cb 0.10 0.00 -0.07 0.00 -1.54 0.00 0.00 39.78 38.27 1f2r n ASN 82 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 1f2r s THR 83 N 0.00 0.01 -0.82 3.41 2.01 -1.26 -4.91 115.64 114.07 1f2r s THR 83 Ca 0.00 -0.09 -0.24 0.00 0.31 0.00 0.00 61.69 61.67 1f2r s THR 83 Cb 0.00 -0.92 0.06 0.00 0.01 0.00 0.00 72.50 71.64 1f2r s THR 83 CO 0.00 -0.05 1.24 -0.54 -0.69 0.00 0.00 174.62 174.58 1f2r s LYS 84 N -1.15 3.33 -0.51 4.92 3.01 -1.26 -0.42 119.74 127.66 1f2r s LYS 84 Ca -0.11 -0.80 -0.19 0.00 -1.01 0.00 0.00 55.97 53.86 1f2r s LYS 84 Cb -0.01 -4.61 0.06 0.00 -1.01 0.00 0.00 37.83 32.26 1f2r s LYS 84 CO 0.09 -2.05 0.64 -0.06 0.51 0.00 0.00 175.35 174.48 1f2r s PHE 85 N 4.80 3.03 -0.49 3.18 0.40 0.33 -1.82 117.98 127.42 1f2r s PHE 85 Ca 0.35 -0.53 -0.29 0.00 -0.60 0.00 0.00 56.93 55.86 1f2r s PHE 85 Cb -0.07 -3.58 0.03 0.00 0.51 0.00 0.00 43.02 39.90 1f2r s PHE 85 CO 0.04 -1.06 1.13 0.08 0.70 0.00 0.00 175.22 176.11 1f2r s VAL 86 N 2.69 4.20 -0.03 -0.44 1.01 -0.84 -1.20 120.40 125.80 1f2r s VAL 86 Ca 0.16 1.15 -0.30 0.00 0.00 0.00 0.00 61.98 62.99 1f2r s VAL 86 Cb -0.19 -4.61 -0.03 0.00 0.00 0.00 0.00 36.38 31.56 1f2r s VAL 86 CO 0.12 -1.04 0.97 0.00 0.00 0.00 0.00 175.10 175.15 1f2r s ALA 87 N 4.46 3.23 -0.62 5.51 0.00 -0.56 -2.11 121.76 131.67 1f2r s ALA 87 Ca 0.47 0.48 0.04 0.00 0.00 0.00 0.00 51.96 52.95 1f2r s ALA 87 Cb -0.07 -3.34 0.16 0.00 0.00 0.00 0.00 23.12 19.86 1f2r s ALA 87 CO 0.31 -0.31 0.40 -0.51 0.00 0.00 0.00 175.76 175.64 1f2r s LEU 88 N 1.24 4.37 -0.52 0.00 1.02 -0.21 -4.39 118.68 120.19 1f2r s LEU 88 Ca 0.50 -3.49 -0.10 0.00 0.02 0.00 0.00 54.13 51.06 1f2r s LEU 88 Cb -0.20 -1.54 -0.10 0.00 0.02 0.00 0.00 46.19 44.37 1f2r s LEU 88 CO 0.25 -0.14 1.70 0.00 0.02 0.00 0.00 176.35 178.18 1f2r n ALA 89 N 2.45 2.94 -3.58 4.21 0.00 -1.26 -1.78 120.51 123.48 1f2r n ALA 89 Ca 0.15 -1.79 -0.24 0.00 0.00 0.00 0.00 53.44 51.56 1f2r n ALA 89 Cb 0.35 -3.08 -0.03 0.00 0.00 0.00 0.00 19.45 16.69 1f2r n ALA 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1f2r n ASN 91 N -2.13 -3.25 -4.35 0.00 2.85 -1.26 -5.04 115.26 102.08 1f2r n ASN 91 Ca 0.04 0.72 -0.40 0.00 -0.11 0.00 0.00 54.58 54.84 1f2r n ASN 91 Cb 0.49 3.12 0.01 0.00 1.24 0.00 0.00 39.78 44.64 1f2r n ASN 91 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1f2r n GLU 92 N -3.28 0.23 -1.87 1.20 4.71 -1.26 -4.82 120.64 115.54 1f2r n GLU 92 Ca 0.00 0.09 -0.40 0.00 -0.01 0.00 0.00 57.16 56.84 1f2r n GLU 92 Cb 0.00 -1.26 0.01 0.00 -1.01 0.00 0.00 31.44 29.18 1f2r n GLU 92 CO 0.00 0.00 0.00 0.21 0.09 0.00 0.00 177.13 177.43 1f2r s LYS 93 N -1.37 3.72 0.63 3.49 2.20 -1.26 -4.85 119.74 122.30 1f2r s LYS 93 Ca 0.62 2.32 -0.13 0.00 -0.36 0.00 0.00 55.97 58.42 1f2r s LYS 93 Cb -0.53 -2.65 -0.02 0.00 -1.51 0.00 0.00 37.83 33.12 1f2r s LYS 93 CO 0.61 -0.75 1.04 -0.46 -0.36 0.00 0.00 175.35 175.43 1f2r s TRP 94 N -1.23 3.23 -0.23 4.03 -0.00 -1.26 -4.83 118.94 118.65 1f2r s TRP 94 Ca 0.61 1.42 0.01 0.00 -0.00 0.00 0.00 56.10 58.14 1f2r s TRP 94 Cb -0.42 -2.86 0.30 0.00 -0.00 0.00 0.00 33.47 30.49 1f2r s TRP 94 CO 0.53 -0.98 1.54 0.25 -0.00 0.00 0.00 176.95 178.29 1f2r n THR 95 N -2.61 2.19 0.08 5.86 -2.24 -1.26 -4.28 114.28 112.02 1f2r n THR 95 Ca 0.07 -1.05 0.00 0.00 -2.27 0.00 0.00 64.05 60.80 1f2r n THR 95 Cb 0.54 -0.85 0.00 0.00 -2.10 0.00 0.00 70.33 67.92 1f2r n THR 95 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1f2r n TYR 96 N -0.18 -0.90 -4.02 4.78 9.36 -1.26 -4.84 117.16 120.11 1f2r n TYR 96 Ca 0.29 0.16 -0.41 0.00 3.32 0.00 0.00 57.90 61.26 1f2r n TYR 96 Cb 0.98 0.21 0.01 0.00 -0.63 0.00 0.00 39.34 39.91 1f2r n TYR 96 CO 0.00 0.00 0.00 -1.71 0.22 0.00 0.00 176.86 175.37 1f2r n ASN 97 N -3.46 -3.54 -4.20 2.98 5.15 -1.26 0.67 115.26 111.60 1f2r n ASN 97 Ca 0.00 -1.22 -0.36 0.00 -0.60 0.00 0.00 54.58 52.40 1f2r n ASN 97 Cb 0.00 -2.11 -0.05 0.00 -0.53 0.00 0.00 39.78 37.09 1f2r n ASN 97 CO 0.00 0.00 0.00 -0.67 1.40 0.00 0.00 177.26 177.99 1f2r n ASP 98 N -2.40 -2.49 -2.81 1.20 2.03 -1.26 -4.78 116.55 106.04 1f2r n ASP 98 Ca -0.15 -0.97 -0.33 0.00 0.52 0.00 0.00 54.79 53.86 1f2r n ASP 98 Cb 0.59 -2.10 -0.02 0.00 -0.72 0.00 0.00 41.12 38.88 1f2r n ASP 98 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1f2r n SER 99 N -2.45 7.03 0.00 1.67 2.88 0.21 -5.29 113.62 117.67 1f2r n SER 99 Ca 0.09 -3.43 0.14 0.00 -1.33 0.00 0.00 58.87 54.34 1f2r n SER 99 Cb 0.47 -1.19 0.83 0.00 -0.75 0.00 0.00 64.21 63.58 1f2r n SER 99 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14