#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3cma n SER 2 N 0.00 0.56 -4.10 2.55 3.41 -1.26 -4.93 113.62 109.85 3cma n SER 2 Ca 0.00 0.01 -0.10 0.00 -0.26 0.00 0.00 58.87 58.51 3cma n SER 2 Cb 0.00 0.93 -0.09 0.00 -0.26 0.00 0.00 64.21 64.80 3cma n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 3cma s SER 3 N -4.51 0.17 -0.28 4.04 1.04 -1.26 -5.10 113.70 107.80 3cma s SER 3 Ca -0.00 -1.13 0.15 0.00 0.48 0.00 0.00 55.95 55.44 3cma s SER 3 Cb 0.13 0.37 0.48 0.00 0.10 0.00 0.00 66.02 67.10 3cma s SER 3 CO 0.82 -0.83 1.15 -3.20 0.98 0.00 0.00 173.24 172.16 3cma n ASN 4 N -0.18 3.28 -4.73 7.02 5.15 -1.26 -4.96 115.26 119.58 3cma n ASN 4 Ca -0.04 -2.91 -0.29 0.00 -0.60 0.00 0.00 54.58 50.73 3cma n ASN 4 Cb 0.64 -0.41 0.12 0.00 -0.53 0.00 0.00 39.78 39.59 3cma n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 3cma s GLY 5 N -3.69 1.62 0.27 8.20 0.00 -1.26 -4.96 107.32 107.49 3cma s GLY 5 Ca 0.39 -0.73 -0.04 0.00 0.00 0.00 0.00 44.72 44.34 3cma s GLY 5 CO -0.00 -0.17 1.90 -2.55 0.00 0.00 0.00 173.10 172.28 3cma h PRO 6 N -1.27 1.15 -0.59 2.90 0.11 -2.05 -2.68 132.00 129.57 3cma h PRO 6 Ca -0.46 -0.11 0.00 0.00 0.11 0.00 0.00 66.00 65.53 3cma h PRO 6 Cb 1.31 -0.24 0.00 0.00 0.11 0.00 0.00 31.00 32.19 3cma h PRO 6 CO 0.60 0.82 0.00 1.28 -0.21 0.00 0.00 178.00 180.49 3cma n LEU 7 N -4.36 2.12 -4.72 2.35 4.77 -1.26 -4.67 117.00 111.23 3cma n LEU 7 Ca 0.09 -1.07 -0.42 0.00 -0.03 0.00 0.00 56.01 54.58 3cma n LEU 7 Cb 0.08 -0.39 -0.03 0.00 -2.33 0.00 0.00 43.42 40.75 3cma n LEU 7 CO 0.38 0.37 1.25 -0.70 -1.33 0.00 0.00 177.39 177.36 3cma s GLU 8 N -1.64 4.20 -1.61 3.23 -6.30 -1.01 -2.82 118.70 112.74 3cma s GLU 8 Ca 0.19 2.41 -0.02 0.00 -2.50 0.00 0.00 54.97 55.04 3cma s GLU 8 Cb 0.12 -3.13 0.00 0.00 0.00 0.00 0.00 34.13 31.12 3cma s GLU 8 CO 0.09 -0.63 0.30 0.41 0.02 0.00 0.00 175.26 175.45 3cma n GLY 9 N 3.69 -0.47 1.27 -1.50 0.00 -1.26 -4.91 105.19 102.02 3cma n GLY 9 Ca 0.14 0.03 -0.06 0.00 0.00 0.00 0.00 46.02 46.13 3cma n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3cma n THR 10 N -4.26 2.62 0.29 2.61 -2.24 -1.13 -4.67 114.28 107.51 3cma n THR 10 Ca -0.17 -2.66 0.16 0.00 -2.27 0.00 0.00 64.05 59.11 3cma n THR 10 Cb 0.65 -0.33 0.91 0.00 -2.10 0.00 0.00 70.33 69.45 3cma n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 3cma h ARG 11 N 1.02 0.00 0.00 -0.78 2.43 -1.91 -2.76 114.38 112.38 3cma h ARG 11 Ca 0.26 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.43 3cma h ARG 11 Cb 1.78 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.33 3cma h ARG 11 CO 0.46 0.04 -0.69 0.41 -1.51 0.00 0.00 179.97 178.68 3cma n GLY 12 N -0.97 -0.63 0.27 2.80 0.00 -1.26 -4.32 105.19 101.09 3cma n GLY 12 Ca -0.02 -0.23 0.15 0.00 0.00 0.00 0.00 46.02 45.92 3cma n GLY 12 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3cma h LYS 13 N -0.81 0.00 -0.41 1.61 2.10 -1.90 -1.70 116.57 115.47 3cma h LYS 13 Ca 0.00 0.00 -0.26 0.00 -2.00 0.00 0.00 60.65 58.39 3cma h LYS 13 Cb 0.69 0.00 -0.17 0.00 -0.90 0.00 0.00 32.23 31.85 3cma h LYS 13 CO 0.00 0.00 -0.29 1.28 -2.00 0.00 0.00 179.45 178.44 3cma n LEU 14 N -2.67 4.24 -4.10 7.07 4.77 -1.04 -4.87 117.00 120.40 3cma n LEU 14 Ca -0.02 -4.08 -0.23 0.00 -0.03 0.00 0.00 56.01 51.64 3cma n LEU 14 Cb 0.22 -0.57 -0.15 0.00 -2.33 0.00 0.00 43.42 40.59 3cma n LEU 14 CO 0.13 1.52 -0.48 -0.75 -1.33 0.00 0.00 177.39 176.48 3cma s LYS 15 N -3.38 1.33 0.10 3.23 2.20 -0.64 -4.81 119.74 117.77 3cma s LYS 15 Ca 0.46 -0.51 -0.20 0.00 -0.36 0.00 0.00 55.97 55.36 3cma s LYS 15 Cb 0.41 -1.23 -0.07 0.00 -1.51 0.00 0.00 37.83 35.43 3cma s LYS 15 CO -0.01 0.26 0.62 -0.80 -0.36 0.00 0.00 175.35 175.05 3cma s ASN 16 N -0.12 7.12 0.25 1.43 0.02 -1.26 -4.96 114.94 117.41 3cma s ASN 16 Ca 0.01 1.34 -0.30 0.00 -1.02 0.00 0.00 52.86 52.89 3cma s ASN 16 Cb -0.08 -2.39 -0.10 0.00 0.02 0.00 0.00 41.25 38.71 3cma s ASN 16 CO 0.00 0.24 1.34 -0.54 0.02 0.00 0.00 177.10 178.16 3cma s LYS 17 N -1.21 4.36 0.08 -0.60 3.01 -1.26 -4.82 119.74 119.30 3cma s LYS 17 Ca 0.31 2.15 -0.04 0.00 -1.01 0.00 0.00 55.97 57.39 3cma s LYS 17 Cb -0.20 -3.14 0.11 0.00 -1.01 0.00 0.00 37.83 33.59 3cma s LYS 17 CO 0.21 -0.27 0.48 -2.30 0.51 0.00 0.00 175.35 173.98 3cma n PRO 18 N 2.06 -0.05 0.00 -1.68 -0.02 -1.26 0.79 135.00 134.84 3cma n PRO 18 Ca 0.05 0.48 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 3cma n PRO 18 Cb 0.42 -0.72 0.00 0.00 -0.02 0.00 0.00 33.50 33.18 3cma n PRO 18 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 3cma n ARG 19 N -4.48 0.82 0.00 -0.52 1.74 -1.26 -1.83 116.66 111.13 3cma n ARG 19 Ca 0.04 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.12 3cma n ARG 19 Cb 0.14 -1.38 0.00 0.00 -1.02 0.00 0.00 32.46 30.20 3cma n ARG 19 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3cma n ASP 20 N 0.04 0.68 -4.75 0.55 8.00 0.24 -5.07 116.55 116.24 3cma n ASP 20 Ca 0.00 -1.32 -0.31 0.00 0.71 0.00 0.00 54.79 53.87 3cma n ASP 20 Cb 0.19 0.00 0.10 0.00 -0.02 0.00 0.00 41.12 41.39 3cma n ASP 20 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 3cma s ARG 21 N -0.32 2.06 0.00 -1.24 3.52 -0.76 -4.86 118.95 117.35 3cma s ARG 21 Ca 0.00 1.25 0.00 0.00 -0.13 0.00 0.00 55.73 56.85 3cma s ARG 21 Cb 0.00 -1.87 0.00 0.00 -1.56 0.00 0.00 34.95 31.52 3cma s ARG 21 CO 0.00 -1.80 0.00 0.41 -0.81 0.00 0.00 175.30 173.10 3cma n GLY 22 N -0.92 -2.53 3.06 8.12 0.00 -1.26 -4.94 105.19 106.71 3cma n GLY 22 Ca 0.10 -1.40 -0.45 0.00 0.00 0.00 0.00 46.02 44.27 3cma n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 3cma n THR 23 N -1.64 1.38 -2.74 2.61 -1.04 -1.26 -4.90 114.28 106.69 3cma n THR 23 Ca 0.00 -0.35 -0.27 0.00 -2.04 0.00 0.00 64.05 61.39 3cma n THR 23 Cb 0.00 0.00 -0.01 0.00 -1.82 0.00 0.00 70.33 68.50 3cma n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 3cma s SER 24 N -0.69 6.29 0.22 8.00 0.01 -1.26 -5.05 113.70 121.22 3cma s SER 24 Ca 0.63 0.89 -0.30 0.00 1.31 0.00 0.00 55.95 58.48 3cma s SER 24 Cb -0.90 -2.23 -0.10 0.00 0.21 0.00 0.00 66.02 63.00 3cma s SER 24 CO 0.50 -0.53 1.46 -2.84 0.41 0.00 0.00 173.24 172.24 3cma s PRO 25 N -4.60 4.26 0.46 12.44 0.02 -1.26 -4.94 135.00 141.38 3cma s PRO 25 Ca 0.47 2.29 0.23 0.00 0.02 0.00 0.00 61.00 64.01 3cma s PRO 25 Cb -0.10 -3.13 1.12 0.00 0.02 0.00 0.00 34.50 32.40 3cma s PRO 25 CO 0.43 -0.45 1.94 -1.35 -0.33 0.00 0.00 177.00 177.24 3cma h PRO 26 N 5.49 0.00 -0.72 5.54 0.11 -1.99 -3.27 132.00 137.16 3cma h PRO 26 Ca -0.45 0.00 0.14 0.00 0.11 0.00 0.00 66.00 65.80 3cma h PRO 26 Cb 1.21 0.00 -0.14 0.00 0.11 0.00 0.00 31.00 32.19 3cma h PRO 26 CO 0.81 0.22 -0.18 0.37 -0.21 0.00 0.00 178.00 179.00 3cma h GLN 27 N 0.00 -0.00 -0.03 1.05 5.75 -2.00 0.24 115.11 120.12 3cma h GLN 27 Ca -0.00 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 3cma h GLN 27 Cb 0.54 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.09 3cma h GLN 27 CO 0.03 -0.00 0.00 2.89 -2.65 0.00 0.00 178.83 179.10 3cma n ARG 28 N -5.48 1.29 0.01 1.69 1.85 -1.23 -2.42 116.66 112.38 3cma n ARG 28 Ca 0.09 -0.43 0.11 0.00 -1.00 0.00 0.00 57.85 56.62 3cma n ARG 28 Cb 0.37 -1.44 -0.06 0.00 -1.05 0.00 0.00 32.46 30.27 3cma n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 3cma n ALA 29 N -0.44 3.48 0.31 2.89 0.00 0.76 -2.94 120.51 124.57 3cma n ALA 29 Ca 0.20 -0.47 0.08 0.00 0.00 0.00 0.00 53.44 53.24 3cma n ALA 29 Cb 0.20 -0.87 -0.11 0.00 0.00 0.00 0.00 19.45 18.68 3cma n ALA 29 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 3cma n VAL 30 N -1.98 0.00 -1.47 0.00 0.31 -0.74 -4.20 118.33 110.25 3cma n VAL 30 Ca 0.01 -0.26 -0.55 0.00 -0.01 0.00 0.00 64.34 63.52 3cma n VAL 30 Cb 0.46 0.52 -0.06 0.00 -0.91 0.00 0.00 33.84 33.84 3cma n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3cma n GLU 31 N -1.74 0.04 -3.99 5.55 4.07 -1.02 -4.95 120.64 118.61 3cma n GLU 31 Ca -0.00 0.01 -0.35 0.00 -0.06 0.00 0.00 57.16 56.76 3cma n GLU 31 Cb 0.33 -1.36 -0.09 0.00 -0.06 0.00 0.00 31.44 30.26 3cma n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 3cma s GLU 32 N -0.32 3.92 0.17 5.31 0.41 -1.26 -4.78 118.70 122.16 3cma s GLU 32 Ca 0.82 -0.32 0.09 0.00 -0.41 0.00 0.00 54.97 55.15 3cma s GLU 32 Cb -1.15 -3.21 -0.04 0.00 -1.78 0.00 0.00 34.13 27.95 3cma s GLU 32 CO 0.56 0.33 -0.09 -0.06 -0.49 0.00 0.00 175.26 175.51 3cma s PHE 33 N 0.22 2.65 -0.02 1.61 0.40 -1.26 -5.13 117.98 116.44 3cma s PHE 33 Ca 0.05 -0.21 -0.01 0.00 -0.60 0.00 0.00 56.93 56.16 3cma s PHE 33 Cb -0.12 -1.30 -0.04 0.00 0.51 0.00 0.00 43.02 42.07 3cma s PHE 33 CO 0.00 0.50 0.06 -0.51 0.70 0.00 0.00 175.22 175.98 3cma s ASP 34 N -2.79 5.58 0.10 1.36 1.01 -1.26 -5.03 116.67 115.64 3cma s ASP 34 Ca 0.25 0.14 -0.36 0.00 0.71 0.00 0.00 52.55 53.29 3cma s ASP 34 Cb -0.09 -1.59 -0.16 0.00 1.01 0.00 0.00 42.92 42.09 3cma s ASP 34 CO 0.15 0.30 1.36 0.47 0.21 0.00 0.00 175.17 177.66 3cma n ASP 35 N 1.39 1.82 0.00 0.27 9.92 -1.26 0.27 116.55 128.95 3cma n ASP 35 Ca -0.14 1.12 0.00 0.00 -0.53 0.00 0.00 54.79 55.23 3cma n ASP 35 Cb 0.53 -1.22 0.00 0.00 -0.64 0.00 0.00 41.12 39.79 3cma n ASP 35 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3cma n GLY 36 N 2.61 3.44 3.77 0.44 0.00 0.36 -4.97 105.19 110.84 3cma n GLY 36 Ca 0.18 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.81 3cma n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3cma s GLU 37 N -0.87 3.89 -0.24 1.61 2.02 0.14 -4.67 118.70 120.57 3cma s GLU 37 Ca 0.00 2.17 -0.19 0.00 0.02 0.00 0.00 54.97 56.97 3cma s GLU 37 Cb 0.00 -2.70 -0.03 0.00 0.10 0.00 0.00 34.13 31.50 3cma s GLU 37 CO 0.00 -0.56 0.54 0.15 0.02 0.00 0.00 175.26 175.41 3cma s LYS 38 N -2.32 4.11 0.12 1.61 -0.14 -1.26 -0.81 119.74 121.06 3cma s LYS 38 Ca 0.58 0.40 0.09 0.00 -1.36 0.00 0.00 55.97 55.68 3cma s LYS 38 Cb -0.38 -3.63 -0.04 0.00 -1.68 0.00 0.00 37.83 32.11 3cma s LYS 38 CO 0.49 -0.31 -0.22 0.14 -0.76 0.00 0.00 175.35 174.69 3cma s VAL 39 N 2.16 1.87 0.04 3.17 -7.23 -0.85 -0.83 120.40 118.72 3cma s VAL 39 Ca 0.23 -1.68 -0.08 0.00 -1.81 0.00 0.00 61.98 58.64 3cma s VAL 39 Cb -0.16 -1.72 -0.05 0.00 0.56 0.00 0.00 36.38 35.01 3cma s VAL 39 CO 0.09 -0.08 0.33 -1.00 -0.31 0.00 0.00 175.10 174.13 3cma s HIS 40 N -1.32 3.59 -0.20 2.82 3.76 0.22 -1.29 115.29 122.87 3cma s HIS 40 Ca 0.10 0.69 -0.05 0.00 -0.15 0.00 0.00 55.06 55.65 3cma s HIS 40 Cb -0.09 -2.08 -0.03 0.00 1.11 0.00 0.00 32.58 31.49 3cma s HIS 40 CO 0.05 0.57 0.00 -0.51 -0.85 0.00 0.00 174.74 174.01 3cma s LEU 41 N -1.78 3.31 -0.30 0.89 1.02 0.95 -2.12 118.68 120.66 3cma s LEU 41 Ca 0.30 -0.17 -0.09 0.00 0.02 0.00 0.00 54.13 54.18 3cma s LEU 41 Cb -0.14 -1.84 0.15 0.00 0.02 0.00 0.00 46.19 44.39 3cma s LEU 41 CO 0.17 0.08 0.72 -0.75 0.02 0.00 0.00 176.35 176.59 3cma s LYS 42 N 0.90 0.51 0.30 1.70 2.47 -1.03 -0.84 119.74 123.74 3cma s LYS 42 Ca 0.01 1.19 -0.29 0.00 -1.56 0.00 0.00 55.97 55.32 3cma s LYS 42 Cb -0.14 0.71 -0.10 0.00 -1.46 0.00 0.00 37.83 36.84 3cma s LYS 42 CO 0.02 -0.26 1.27 0.42 0.16 0.00 0.00 175.35 176.96 3cma s ILE 43 N 2.81 2.93 -0.41 5.43 1.01 -1.26 -4.46 121.20 127.26 3cma s ILE 43 Ca -0.00 0.91 -0.20 0.00 0.00 0.00 0.00 60.65 61.36 3cma s ILE 43 Cb -0.11 -3.58 0.01 0.00 0.01 0.00 0.00 42.46 38.79 3cma s ILE 43 CO -0.19 0.21 0.58 -0.62 0.00 0.00 0.00 174.94 174.92 3cma s ASP 44 N -0.45 6.31 0.42 3.58 -1.08 -1.26 -4.94 116.67 119.25 3cma s ASP 44 Ca 0.49 -0.26 0.23 0.00 -0.52 0.00 0.00 52.55 52.49 3cma s ASP 44 Cb -0.38 -2.29 1.22 0.00 -1.46 0.00 0.00 42.92 40.00 3cma s ASP 44 CO 0.48 -0.66 1.75 -0.65 0.52 0.00 0.00 175.17 176.61 3cma h PRO 45 N 8.71 0.28 0.00 4.34 0.11 -1.89 0.13 132.00 143.68 3cma h PRO 45 Ca -0.26 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 65.74 3cma h PRO 45 Cb 1.11 -0.06 -0.01 0.00 0.11 0.00 0.00 31.00 32.14 3cma h PRO 45 CO 0.84 0.19 -0.44 0.77 -0.21 0.00 0.00 178.00 179.15 3cma h SER 46 N 0.29 0.00 -3.62 -2.05 0.02 -1.90 -3.42 113.55 102.87 3cma h SER 46 Ca 0.63 0.00 -0.62 0.00 -0.84 0.00 0.00 61.79 60.96 3cma h SER 46 Cb 1.79 0.00 -0.13 0.00 0.14 0.00 0.00 62.40 64.20 3cma h SER 46 CO -0.28 0.44 0.38 -0.69 -1.14 0.00 0.00 176.83 175.54 3cma s VAL 47 N -3.34 4.62 0.04 2.27 1.01 0.45 -4.87 120.40 120.59 3cma s VAL 47 Ca 0.02 0.45 -0.34 0.00 0.00 0.00 0.00 61.98 62.10 3cma s VAL 47 Cb 0.10 -4.34 -0.19 0.00 0.00 0.00 0.00 36.38 31.95 3cma s VAL 47 CO 0.71 -0.74 1.42 -0.65 0.00 0.00 0.00 175.10 175.84 3cma h PRO 48 N 9.00 -1.19 -7.09 2.72 0.11 -1.82 -3.44 132.00 130.29 3cma h PRO 48 Ca -0.25 0.08 -0.45 0.00 0.11 0.00 0.00 66.00 65.49 3cma h PRO 48 Cb 1.08 0.27 0.07 0.00 0.11 0.00 0.00 31.00 32.54 3cma h PRO 48 CO 0.97 -0.79 0.10 -0.80 -0.21 0.00 0.00 178.00 177.27 3cma s ASN 49 N -4.12 4.77 -1.35 -2.05 0.01 -1.26 -4.56 114.94 106.37 3cma s ASN 49 Ca -0.18 0.02 0.00 0.00 -0.71 0.00 0.00 52.86 51.99 3cma s ASN 49 Cb 0.02 -0.65 0.00 0.00 0.41 0.00 0.00 41.25 41.03 3cma s ASN 49 CO 0.54 -1.56 0.00 0.61 -1.51 0.00 0.00 177.10 175.19 3cma n GLY 50 N -2.71 0.79 3.94 0.66 0.00 -1.26 -4.94 105.19 101.67 3cma n GLY 50 Ca 0.10 -0.35 -0.24 0.00 0.00 0.00 0.00 46.02 45.53 3cma n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3cma s ARG 51 N -3.78 2.84 0.42 1.61 0.52 -1.26 -2.60 118.95 116.70 3cma s ARG 51 Ca 0.00 -0.33 0.03 0.00 -0.52 0.00 0.00 55.73 54.91 3cma s ARG 51 Cb 0.00 -2.40 0.03 0.00 0.52 0.00 0.00 34.95 33.10 3cma s ARG 51 CO 0.00 -0.60 0.28 1.97 0.02 0.00 0.00 175.30 176.97 3cma n PHE 52 N -2.40 -0.63 -2.27 -0.53 1.16 -1.26 -4.86 117.46 106.67 3cma n PHE 52 Ca 0.04 -1.80 -0.42 0.00 -1.87 0.00 0.00 57.45 53.39 3cma n PHE 52 Cb 0.58 -0.34 -0.03 0.00 -1.61 0.00 0.00 39.48 38.09 3cma n PHE 52 CO 0.00 0.00 0.00 -1.58 -1.87 0.00 0.00 176.76 173.31 3cma s HIS 53 N -2.13 2.65 0.34 2.97 5.65 -1.26 -4.87 115.29 118.65 3cma s HIS 53 Ca 0.22 0.77 0.23 0.00 0.25 0.00 0.00 55.06 56.52 3cma s HIS 53 Cb -0.02 -3.64 1.17 0.00 -1.18 0.00 0.00 32.58 28.91 3cma s HIS 53 CO 0.14 -2.41 1.27 -2.30 -0.65 0.00 0.00 174.74 170.78 3cma n PRO 54 N 6.31 -0.04 0.17 2.88 -0.02 -1.26 0.77 135.00 143.81 3cma n PRO 54 Ca 0.14 1.05 0.19 0.00 -2.02 0.00 0.00 63.50 62.86 3cma n PRO 54 Cb 0.44 -2.01 0.78 0.00 -0.02 0.00 0.00 33.50 32.69 3cma n PRO 54 CO 0.00 0.00 0.00 -0.09 1.98 0.00 0.00 175.50 177.39 3cma h ARG 55 N 0.00 0.00 -0.30 -0.52 2.43 -1.89 -1.07 114.38 113.03 3cma h ARG 55 Ca 0.71 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.88 3cma h ARG 55 Cb 2.14 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 31.69 3cma h ARG 55 CO -0.46 0.00 0.00 1.19 -1.51 0.00 0.00 179.97 179.19 3cma n PHE 56 N -3.53 0.39 -1.87 2.20 3.72 0.23 -4.93 117.46 113.66 3cma n PHE 56 Ca 0.04 -0.19 -0.41 0.00 -0.05 0.00 0.00 57.45 56.84 3cma n PHE 56 Cb 0.52 0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 39.04 3cma n PHE 56 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 176.76 176.20 3cma s ASP 57 N -1.30 6.46 0.00 4.37 1.11 -0.41 -2.42 116.67 124.48 3cma s ASP 57 Ca 0.31 2.90 0.00 0.00 0.18 0.00 0.00 52.55 55.94 3cma s ASP 57 Cb 0.16 -2.65 0.00 0.00 1.07 0.00 0.00 42.92 41.51 3cma s ASP 57 CO 0.23 -0.81 0.00 0.61 1.18 0.00 0.00 175.17 176.38 3cma n GLY 58 N 1.36 0.49 3.79 0.21 0.00 -0.02 -5.02 105.19 106.01 3cma n GLY 58 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 3cma n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3cma s GLN 59 N -0.85 3.49 -0.41 1.61 -1.52 -1.02 -4.80 119.66 116.16 3cma s GLN 59 Ca 0.00 1.36 0.02 0.00 -1.95 0.00 0.00 55.36 54.79 3cma s GLN 59 Cb 0.00 -2.05 0.12 0.00 -0.22 0.00 0.00 33.01 30.86 3cma s GLN 59 CO 0.00 -0.69 0.18 0.99 -0.25 0.00 0.00 175.29 175.52 3cma s THR 60 N -2.11 1.60 0.00 -0.19 2.01 -1.26 -0.03 115.64 115.65 3cma s THR 60 Ca 0.67 -2.40 0.00 0.00 0.31 0.00 0.00 61.69 60.28 3cma s THR 60 Cb -0.18 -2.15 0.00 0.00 0.01 0.00 0.00 72.50 70.18 3cma s THR 60 CO 0.28 -0.79 0.00 0.61 -0.69 0.00 0.00 174.62 174.03 3cma n GLY 61 N 3.86 0.82 2.88 4.40 0.00 -0.41 -4.84 105.19 111.89 3cma n GLY 61 Ca 0.05 -1.92 -0.28 0.00 0.00 0.00 0.00 46.02 43.87 3cma n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3cma s THR 62 N 0.70 1.10 0.23 2.61 2.01 -0.51 -2.01 115.64 119.78 3cma s THR 62 Ca 0.00 -0.71 -0.32 0.00 0.31 0.00 0.00 61.69 60.97 3cma s THR 62 Cb 0.00 -1.33 -0.13 0.00 0.01 0.00 0.00 72.50 71.05 3cma s THR 62 CO 0.00 0.05 1.58 0.52 -0.69 0.00 0.00 174.62 176.08 3cma n VAL 63 N 4.86 0.48 -3.17 3.82 0.31 0.01 -1.41 118.33 123.24 3cma n VAL 63 Ca -0.11 -0.12 -0.21 0.00 -0.01 0.00 0.00 64.34 63.89 3cma n VAL 63 Cb 0.47 -1.75 -0.05 0.00 -0.91 0.00 0.00 33.84 31.60 3cma n VAL 63 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3cma n GLU 64 N 2.92 0.82 0.00 5.55 -0.58 -0.31 0.14 120.64 129.17 3cma n GLU 64 Ca 0.13 -3.23 0.00 0.00 -0.42 0.00 0.00 57.16 53.65 3cma n GLU 64 Cb 0.33 -1.41 0.00 0.00 -0.57 0.00 0.00 31.44 29.79 3cma n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3cma n GLY 65 N 0.95 -0.11 3.10 0.62 0.00 -1.26 -4.77 105.19 103.72 3cma n GLY 65 Ca 0.22 -1.83 -0.08 0.00 0.00 0.00 0.00 46.02 44.33 3cma n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3cma s LYS 66 N -1.63 0.61 -0.30 1.61 -2.85 -1.26 -1.38 119.74 114.53 3cma s LYS 66 Ca 0.00 -1.01 -0.00 0.00 -1.00 0.00 0.00 55.97 53.96 3cma s LYS 66 Cb 0.00 0.23 0.06 0.00 -2.06 0.00 0.00 37.83 36.06 3cma s LYS 66 CO 0.00 -0.14 -0.00 -1.14 0.10 0.00 0.00 175.35 174.17 3cma s GLN 67 N -3.35 2.27 5.21 1.78 0.74 -0.37 -4.87 119.66 121.08 3cma s GLN 67 Ca 0.01 -1.39 0.00 0.00 0.05 0.00 0.00 55.36 54.04 3cma s GLN 67 Cb 0.03 -3.15 0.00 0.00 1.10 0.00 0.00 33.01 30.99 3cma s GLN 67 CO -0.08 -0.68 0.00 0.41 -0.55 0.00 0.00 175.29 174.39 3cma n GLY 68 N 4.54 1.93 0.13 2.59 0.00 -1.26 -2.19 105.19 110.93 3cma n GLY 68 Ca -0.11 -0.59 0.12 0.00 0.00 0.00 0.00 46.02 45.44 3cma n GLY 68 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 3cma h ASP 69 N 9.46 0.00 -4.36 1.61 3.32 -2.00 -3.46 116.42 120.99 3cma h ASP 69 Ca 0.00 -0.05 -0.51 0.00 0.02 0.00 0.00 57.03 56.49 3cma h ASP 69 Cb 0.00 0.00 0.07 0.00 0.22 0.00 0.00 39.33 39.62 3cma h ASP 69 CO 0.00 0.03 0.41 0.00 -1.72 0.00 0.00 179.24 177.96 3cma s ALA 70 N -3.17 3.01 0.13 3.45 0.00 -0.93 -4.76 121.76 119.48 3cma s ALA 70 Ca 0.07 -0.08 0.04 0.00 0.00 0.00 0.00 51.96 52.00 3cma s ALA 70 Cb 0.10 -3.09 -0.04 0.00 0.00 0.00 0.00 23.12 20.09 3cma s ALA 70 CO 0.67 -0.81 0.11 0.71 0.00 0.00 0.00 175.76 176.43 3cma s TYR 71 N -3.17 3.17 -0.45 0.00 1.51 0.17 -1.23 117.35 117.35 3cma s TYR 71 Ca 0.56 0.03 -0.10 0.00 -1.01 0.00 0.00 57.07 56.54 3cma s TYR 71 Cb -0.12 -1.56 0.09 0.00 -0.11 0.00 0.00 41.96 40.27 3cma s TYR 71 CO 0.54 0.52 0.32 0.15 -1.11 0.00 0.00 175.55 175.97 3cma s LYS 72 N -2.78 2.63 -0.09 -0.62 1.02 -0.48 -1.01 119.74 118.42 3cma s LYS 72 Ca 0.30 -1.56 -0.09 0.00 0.02 0.00 0.00 55.97 54.63 3cma s LYS 72 Cb -0.11 -3.90 -0.05 0.00 -0.52 0.00 0.00 37.83 33.25 3cma s LYS 72 CO 0.23 -1.07 0.22 0.08 -0.92 0.00 0.00 175.35 173.89 3cma s VAL 73 N 1.44 5.37 -0.11 3.17 1.01 0.36 -1.16 120.40 130.48 3cma s VAL 73 Ca 0.04 0.39 -0.10 0.00 0.00 0.00 0.00 61.98 62.32 3cma s VAL 73 Cb -0.25 -3.50 -0.05 0.00 0.00 0.00 0.00 36.38 32.59 3cma s VAL 73 CO 0.02 0.59 0.21 -1.81 0.00 0.00 0.00 175.10 174.11 3cma s ASP 74 N -0.94 6.47 0.28 3.32 1.01 -0.50 0.59 116.67 126.90 3cma s ASP 74 Ca 0.17 0.56 0.01 0.00 0.71 0.00 0.00 52.55 54.00 3cma s ASP 74 Cb -0.13 -2.12 -0.02 0.00 1.01 0.00 0.00 42.92 41.65 3cma s ASP 74 CO 0.06 0.34 0.29 0.27 0.21 0.00 0.00 175.17 176.35 3cma s ILE 75 N -0.78 0.00 -0.35 0.77 -4.36 -0.14 -1.42 121.20 114.92 3cma s ILE 75 Ca 0.16 -1.87 0.00 0.00 -0.26 0.00 0.00 60.65 58.69 3cma s ILE 75 Cb -0.13 -2.50 0.11 0.00 1.25 0.00 0.00 42.46 41.19 3cma s ILE 75 CO 0.05 0.00 0.14 -0.69 0.24 0.00 0.00 174.94 174.68 3cma s VAL 76 N -3.64 1.12 -1.49 8.37 1.01 -1.26 -0.49 120.40 124.01 3cma s VAL 76 Ca 0.37 -1.83 0.07 0.00 0.00 0.00 0.00 61.98 60.58 3cma s VAL 76 Cb 0.03 -1.82 0.12 0.00 0.00 0.00 0.00 36.38 34.71 3cma s VAL 76 CO 0.20 -0.75 1.04 -0.67 0.00 0.00 0.00 175.10 174.92 3cma n ASP 77 N 4.38 0.00 0.00 3.32 -0.08 0.19 -4.64 116.55 119.72 3cma n ASP 77 Ca 0.02 0.15 0.00 0.00 -1.51 0.00 0.00 54.79 53.45 3cma n ASP 77 Cb 0.40 -0.26 0.00 0.00 2.34 0.00 0.00 41.12 43.60 3cma n ASP 77 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 3cma n GLY 78 N -0.72 -0.25 0.00 0.27 0.00 -1.26 -1.16 105.19 102.08 3cma n GLY 78 Ca 0.03 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.07 3cma n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3cma n GLY 79 N 0.00 1.06 3.69 -0.02 0.00 -1.26 -5.02 105.19 103.64 3cma n GLY 79 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 3cma n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3cma s LYS 80 N -0.58 4.11 0.25 1.61 2.20 -0.31 -5.06 119.74 121.96 3cma s LYS 80 Ca 0.00 -0.26 -0.30 0.00 -0.36 0.00 0.00 55.97 55.05 3cma s LYS 80 Cb 0.00 -3.43 -0.09 0.00 -1.51 0.00 0.00 37.83 32.80 3cma s LYS 80 CO 0.00 0.21 1.02 -1.21 -0.36 0.00 0.00 175.35 175.01 3cma s GLU 81 N 0.62 4.74 0.02 4.03 2.02 -1.26 0.53 118.70 129.40 3cma s GLU 81 Ca 0.07 1.65 -0.04 0.00 0.02 0.00 0.00 54.97 56.67 3cma s GLU 81 Cb -0.12 -3.24 -0.01 0.00 0.10 0.00 0.00 34.13 30.86 3cma s GLU 81 CO 0.01 0.35 0.06 0.15 0.02 0.00 0.00 175.26 175.84 3cma s LYS 82 N -1.25 0.48 -0.17 1.61 1.02 0.35 -4.89 119.74 116.89 3cma s LYS 82 Ca 0.43 -0.66 -0.04 0.00 0.02 0.00 0.00 55.97 55.72 3cma s LYS 82 Cb -0.29 0.19 -0.03 0.00 -0.52 0.00 0.00 37.83 37.18 3cma s LYS 82 CO 0.36 -0.11 -0.02 0.99 -0.92 0.00 0.00 175.35 175.66 3cma s THR 83 N -2.06 3.97 -0.15 2.17 2.01 -1.26 -0.97 115.64 119.35 3cma s THR 83 Ca -0.10 -0.32 -0.03 0.00 0.31 0.00 0.00 61.69 61.55 3cma s THR 83 Cb -0.05 -2.76 -0.02 0.00 0.01 0.00 0.00 72.50 69.68 3cma s THR 83 CO -0.02 0.47 -0.06 -0.63 -0.69 0.00 0.00 174.62 173.68 3cma s ILE 84 N 0.61 3.65 -0.43 1.82 1.01 0.20 -4.93 121.20 123.13 3cma s ILE 84 Ca -0.01 -0.44 -0.21 0.00 0.00 0.00 0.00 60.65 59.98 3cma s ILE 84 Cb -0.14 -2.59 0.02 0.00 0.01 0.00 0.00 42.46 39.76 3cma s ILE 84 CO 0.02 0.50 0.68 -0.63 0.00 0.00 0.00 174.94 175.51 3cma s ILE 85 N 0.41 4.79 -0.02 2.92 -1.09 -1.26 -0.48 121.20 126.47 3cma s ILE 85 Ca -0.06 0.28 -0.06 0.00 -2.23 0.00 0.00 60.65 58.59 3cma s ILE 85 Cb -0.15 -4.21 0.00 0.00 -1.58 0.00 0.00 42.46 36.53 3cma s ILE 85 CO 0.03 -0.57 0.12 0.54 -1.23 0.00 0.00 174.94 173.83 3cma s VAL 86 N 2.92 0.05 0.29 2.92 0.11 -0.18 -4.53 120.40 121.99 3cma s VAL 86 Ca 0.25 -0.45 -0.03 0.00 -2.93 0.00 0.00 61.98 58.82 3cma s VAL 86 Cb -0.14 -0.33 -0.05 0.00 -1.53 0.00 0.00 36.38 34.34 3cma s VAL 86 CO 0.19 -0.24 0.53 0.42 -3.33 0.00 0.00 175.10 172.67 3cma s THR 87 N -0.83 5.07 0.30 5.04 -4.23 -1.07 0.46 115.64 120.37 3cma s THR 87 Ca -0.09 -0.12 0.04 0.00 -1.18 0.00 0.00 61.69 60.33 3cma s THR 87 Cb -0.05 -3.76 0.32 0.00 1.34 0.00 0.00 72.50 70.34 3cma s THR 87 CO 0.01 -0.36 1.65 0.00 -0.54 0.00 0.00 174.62 175.37 3cma h ALA 88 N 1.49 1.37 -0.97 3.99 0.00 -1.85 -0.99 119.26 122.30 3cma h ALA 88 Ca -0.48 0.22 0.32 0.00 0.00 0.00 0.00 54.91 54.98 3cma h ALA 88 Cb 1.20 0.30 -0.16 0.00 0.00 0.00 0.00 17.79 19.13 3cma h ALA 88 CO 0.65 -0.49 0.38 0.00 0.00 0.00 0.00 179.25 179.80 3cma h ALA 89 N 1.80 1.72 -0.57 0.00 0.00 -1.70 0.26 119.26 120.77 3cma h ALA 89 Ca 0.58 0.25 -0.05 0.00 0.00 0.00 0.00 54.91 55.69 3cma h ALA 89 Cb 1.20 0.33 -0.03 0.00 0.00 0.00 0.00 17.79 19.29 3cma h ALA 89 CO -0.66 -0.67 0.07 0.72 0.00 0.00 0.00 179.25 178.71 3cma n HIS 90 N -5.24 2.02 -4.38 0.00 -0.00 -0.38 -4.68 115.22 102.57 3cma n HIS 90 Ca 0.30 -0.78 -0.20 0.00 -0.00 0.00 0.00 57.72 57.04 3cma n HIS 90 Cb 0.97 -0.53 -0.10 0.00 -0.00 0.00 0.00 29.99 30.33 3cma n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 3cma s LEU 91 N -2.59 2.52 -0.14 2.41 1.43 0.92 -2.48 118.68 120.75 3cma s LEU 91 Ca 0.50 -1.09 -0.13 0.00 -1.03 0.00 0.00 54.13 52.39 3cma s LEU 91 Cb 0.39 -0.67 0.04 0.00 0.03 0.00 0.00 46.19 45.97 3cma s LEU 91 CO 0.14 -0.23 0.38 -0.13 0.23 0.00 0.00 176.35 176.74 3cma s ARG 92 N -3.67 0.44 0.37 1.70 1.81 -0.90 -4.93 118.95 113.76 3cma s ARG 92 Ca 0.26 0.54 -0.27 0.00 -1.72 0.00 0.00 55.73 54.54 3cma s ARG 92 Cb 0.01 0.20 -0.09 0.00 -0.45 0.00 0.00 34.95 34.61 3cma s ARG 92 CO 0.09 -0.06 1.24 1.03 -0.68 0.00 0.00 175.30 176.92 3cma s ARG 93 N 0.29 4.16 0.18 3.54 0.52 -1.26 0.70 118.95 127.09 3cma s ARG 93 Ca -0.01 2.03 -0.29 0.00 -0.52 0.00 0.00 55.73 56.95 3cma s ARG 93 Cb -0.03 -2.86 -0.08 0.00 0.52 0.00 0.00 34.95 32.50 3cma s ARG 93 CO -0.00 -0.29 0.90 -1.14 0.02 0.00 0.00 175.30 174.79 3cma s GLN 94 N -2.06 4.74 0.00 3.54 0.74 -0.01 -4.74 119.66 121.87 3cma s GLN 94 Ca 0.54 1.38 0.00 0.00 0.05 0.00 0.00 55.36 57.33 3cma s GLN 94 Cb -0.35 -3.30 0.00 0.00 1.10 0.00 0.00 33.01 30.45 3cma s GLN 94 CO 0.46 0.45 0.00 0.39 -0.55 0.00 0.00 175.29 176.04