#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cum s SER 2 N 0.00 5.50 -1.04 1.61 0.15 -1.26 -5.05 113.70 113.60 2cum s SER 2 Ca 0.00 0.01 -0.16 0.00 0.70 0.00 0.00 55.95 56.51 2cum s SER 2 Cb 0.00 -1.49 0.16 0.00 -1.71 0.00 0.00 66.02 62.99 2cum s SER 2 CO 0.00 0.20 1.22 -0.55 1.20 0.00 0.00 173.24 175.31 2cum s SER 3 N -2.19 6.86 -0.05 5.45 0.15 -1.26 -4.76 113.70 117.90 2cum s SER 3 Ca 0.27 -2.58 -0.01 0.00 0.70 0.00 0.00 55.95 54.33 2cum s SER 3 Cb -0.12 -2.37 0.00 0.00 -1.71 0.00 0.00 66.02 61.82 2cum s SER 3 CO 0.19 -0.85 0.02 0.61 1.20 0.00 0.00 173.24 174.42 2cum n GLY 4 N 4.64 -1.01 3.82 9.45 0.00 -1.26 -4.92 105.19 115.91 2cum n GLY 4 Ca 0.28 0.23 -0.35 0.00 0.00 0.00 0.00 46.02 46.18 2cum n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cum s SER 5 N -0.71 7.03 0.28 1.61 1.04 -1.26 -5.07 113.70 116.62 2cum s SER 5 Ca -0.03 1.45 -0.12 0.00 0.48 0.00 0.00 55.95 57.74 2cum s SER 5 Cb 0.00 -2.43 0.00 0.00 0.10 0.00 0.00 66.02 63.69 2cum s SER 5 CO 0.17 -0.04 0.53 -0.44 0.98 0.00 0.00 173.24 174.43 2cum s SER 6 N -1.80 0.11 0.30 7.02 0.01 -1.26 -5.04 113.70 113.05 2cum s SER 6 Ca 0.47 -1.05 0.04 0.00 1.31 0.00 0.00 55.95 56.72 2cum s SER 6 Cb -0.15 0.64 0.79 0.00 0.21 0.00 0.00 66.02 67.51 2cum s SER 6 CO 0.20 -1.24 1.50 0.61 0.41 0.00 0.00 173.24 174.72 2cum n GLY 7 N -0.44 -1.24 3.30 3.44 0.00 -1.26 -4.56 105.19 104.43 2cum n GLY 7 Ca -0.02 0.92 -0.40 0.00 0.00 0.00 0.00 46.02 46.52 2cum n GLY 7 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2cum n LEU 8 N -5.39 -2.73 -3.87 0.99 4.77 -1.26 -4.99 117.00 104.51 2cum n LEU 8 Ca 0.24 0.75 -0.11 0.00 -0.03 0.00 0.00 56.01 56.86 2cum n LEU 8 Cb 0.79 -0.91 -0.09 0.00 -2.33 0.00 0.00 43.42 40.88 2cum n LEU 8 CO -0.06 -4.27 -0.16 -1.61 -1.33 0.00 0.00 177.39 169.95 2cum s GLU 9 N -1.13 0.54 0.44 3.23 2.02 -1.26 -5.11 118.70 117.43 2cum s GLU 9 Ca 0.59 -0.48 0.03 0.00 0.02 0.00 0.00 54.97 55.13 2cum s GLU 9 Cb -0.56 0.22 0.00 0.00 0.10 0.00 0.00 34.13 33.89 2cum s GLU 9 CO 0.63 -0.13 0.63 0.00 0.02 0.00 0.00 175.26 176.41 2cum s ALA 10 N -1.75 3.95 0.56 5.21 0.00 -1.26 -4.76 121.76 123.71 2cum s ALA 10 Ca -0.12 -1.24 -0.19 0.00 0.00 0.00 0.00 51.96 50.41 2cum s ALA 10 Cb -0.06 -1.98 -0.05 0.00 0.00 0.00 0.00 23.12 21.03 2cum s ALA 10 CO -0.00 -0.35 1.13 -1.25 0.00 0.00 0.00 175.76 175.28 2cum s PRO 11 N -4.49 3.28 0.31 0.00 0.04 -1.26 -4.69 135.00 128.19 2cum s PRO 11 Ca 0.50 1.58 0.04 0.00 0.04 0.00 0.00 61.00 63.15 2cum s PRO 11 Cb -0.10 -2.00 -0.03 0.00 0.04 0.00 0.00 34.50 32.41 2cum s PRO 11 CO 0.36 -0.90 0.18 -0.98 0.04 0.00 0.00 177.00 175.70 2cum s ARG 12 N -3.40 1.62 -1.13 4.56 1.70 -1.17 -4.81 118.95 116.33 2cum s ARG 12 Ca 0.72 -1.93 -0.02 0.00 -0.47 0.00 0.00 55.73 54.03 2cum s ARG 12 Cb -0.23 0.01 0.00 0.00 -0.57 0.00 0.00 34.95 34.15 2cum s ARG 12 CO 0.29 -0.50 0.96 -0.25 -1.08 0.00 0.00 175.30 174.72 2cum n ASP 13 N -1.04 -3.16 -4.41 -2.89 9.92 -1.26 -0.10 116.55 113.61 2cum n ASP 13 Ca 0.02 -0.54 -0.44 0.00 -0.53 0.00 0.00 54.79 53.30 2cum n ASP 13 Cb 0.64 -4.68 -0.04 0.00 -0.64 0.00 0.00 41.12 36.41 2cum n ASP 13 CO 0.00 0.00 0.00 -0.22 0.13 0.00 0.00 177.20 177.11 2cum s LEU 14 N -6.18 5.07 0.09 0.64 2.96 -1.26 -3.97 118.68 116.04 2cum s LEU 14 Ca 0.15 -1.42 0.06 0.00 -0.22 0.00 0.00 54.13 52.70 2cum s LEU 14 Cb -0.07 -2.35 -0.03 0.00 0.50 0.00 0.00 46.19 44.24 2cum s LEU 14 CO 0.66 -1.20 -0.17 -0.70 -1.32 0.00 0.00 176.35 173.63 2cum s GLU 15 N 3.04 0.96 0.13 1.98 2.56 -1.00 -4.85 118.70 121.53 2cum s GLU 15 Ca 0.18 -1.07 -0.30 0.00 0.00 0.00 0.00 54.97 53.78 2cum s GLU 15 Cb -0.19 -1.06 -0.06 0.00 2.00 0.00 0.00 34.13 34.82 2cum s GLU 15 CO 0.05 0.24 1.07 0.00 -0.56 0.00 0.00 175.26 176.05 2cum s ALA 16 N -1.34 3.32 0.24 6.30 0.00 -1.26 -2.44 121.76 126.58 2cum s ALA 16 Ca 0.03 0.74 0.07 0.00 0.00 0.00 0.00 51.96 52.80 2cum s ALA 16 Cb -0.09 -3.35 -0.05 0.00 0.00 0.00 0.00 23.12 19.63 2cum s ALA 16 CO 0.03 -0.20 -0.11 0.15 0.00 0.00 0.00 175.76 175.64 2cum s LYS 17 N 0.04 1.44 -1.03 0.00 -0.14 0.85 -4.82 119.74 116.08 2cum s LYS 17 Ca 0.50 -1.68 -0.12 0.00 -1.36 0.00 0.00 55.97 53.31 2cum s LYS 17 Cb -0.27 -1.17 0.02 0.00 -1.68 0.00 0.00 37.83 34.73 2cum s LYS 17 CO 0.32 0.13 0.23 0.39 -0.76 0.00 0.00 175.35 175.66 2cum n GLU 18 N -0.48 -0.71 -2.56 1.68 -0.58 -1.26 -1.87 120.64 114.86 2cum n GLU 18 Ca -0.07 -0.01 -0.42 0.00 -0.42 0.00 0.00 57.16 56.24 2cum n GLU 18 Cb 0.62 -2.14 -0.03 0.00 -0.57 0.00 0.00 31.44 29.32 2cum n GLU 18 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 2cum s VAL 19 N -3.97 4.45 0.07 2.62 1.01 -1.26 -3.68 120.40 119.63 2cum s VAL 19 Ca 0.17 1.76 -0.07 0.00 0.00 0.00 0.00 61.98 63.84 2cum s VAL 19 Cb -0.10 -4.13 -0.01 0.00 0.00 0.00 0.00 36.38 32.15 2cum s VAL 19 CO 0.73 0.13 0.13 0.42 0.00 0.00 0.00 175.10 176.51 2cum s THR 20 N 1.12 0.15 -2.00 3.92 -4.23 0.27 -4.53 115.64 110.34 2cum s THR 20 Ca 0.55 -1.26 0.15 0.00 -1.18 0.00 0.00 61.69 59.96 2cum s THR 20 Cb -0.25 -1.25 0.43 0.00 1.34 0.00 0.00 72.50 72.77 2cum s THR 20 CO 0.28 -0.69 1.32 -0.81 -0.54 0.00 0.00 174.62 174.18 2cum n PRO 21 N 0.19 0.49 0.00 3.99 -0.04 -1.26 -2.46 135.00 135.91 2cum n PRO 21 Ca -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 2cum n PRO 21 Cb 0.61 -1.48 0.00 0.00 -0.04 0.00 0.00 33.50 32.59 2cum n PRO 21 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2cum n ARG 22 N -0.98 1.38 -3.95 0.54 5.12 -1.26 -4.28 116.66 113.22 2cum n ARG 22 Ca 0.11 0.00 -0.12 0.00 -1.93 0.00 0.00 57.85 55.92 2cum n ARG 22 Cb 0.05 -0.95 -0.01 0.00 -1.16 0.00 0.00 32.46 30.39 2cum n ARG 22 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 2cum s THR 23 N -1.82 0.00 -0.30 0.55 -4.23 -1.03 -4.20 115.64 104.62 2cum s THR 23 Ca 0.00 -1.30 -0.15 0.00 -1.18 0.00 0.00 61.69 59.06 2cum s THR 23 Cb 0.00 -2.74 0.16 0.00 1.34 0.00 0.00 72.50 71.26 2cum s THR 23 CO 0.00 0.00 0.97 0.00 -0.54 0.00 0.00 174.62 175.05 2cum s ALA 24 N -2.73 -2.59 0.06 3.99 0.00 -1.06 -0.57 121.76 118.87 2cum s ALA 24 Ca 0.23 2.10 0.01 0.00 0.00 0.00 0.00 51.96 54.29 2cum s ALA 24 Cb -0.03 -1.97 -0.04 0.00 0.00 0.00 0.00 23.12 21.08 2cum s ALA 24 CO 0.16 -0.84 0.18 -1.17 0.00 0.00 0.00 175.76 174.09 2cum s LEU 25 N 2.28 4.25 -0.07 0.00 2.96 -0.78 -1.03 118.68 126.29 2cum s LEU 25 Ca -0.04 0.22 0.04 0.00 -0.22 0.00 0.00 54.13 54.13 2cum s LEU 25 Cb -0.06 -2.86 0.00 0.00 0.50 0.00 0.00 46.19 43.77 2cum s LEU 25 CO -0.17 0.17 -0.18 -0.76 -1.32 0.00 0.00 176.35 174.09 2cum s LEU 26 N -2.47 1.89 -0.12 -0.68 1.43 -1.06 -0.11 118.68 117.56 2cum s LEU 26 Ca 0.34 -0.40 0.03 0.00 -1.03 0.00 0.00 54.13 53.06 2cum s LEU 26 Cb -0.13 -1.07 0.00 0.00 0.03 0.00 0.00 46.19 45.02 2cum s LEU 26 CO 0.27 0.13 -0.21 0.42 0.23 0.00 0.00 176.35 177.18 2cum s THR 27 N 0.29 2.25 0.13 5.49 -4.23 -1.02 -2.52 115.64 116.04 2cum s THR 27 Ca -0.11 -0.94 -0.00 0.00 -1.18 0.00 0.00 61.69 59.46 2cum s THR 27 Cb -0.15 -1.89 -0.04 0.00 1.34 0.00 0.00 72.50 71.76 2cum s THR 27 CO 0.05 0.55 0.04 -1.66 -0.54 0.00 0.00 174.62 173.05 2cum s TRP 28 N 0.53 0.90 -0.20 3.99 -2.14 -0.32 -2.37 118.94 119.33 2cum s TRP 28 Ca -0.13 -1.18 -0.12 0.00 2.66 0.00 0.00 56.10 57.33 2cum s TRP 28 Cb -0.17 -0.52 -0.05 0.00 -3.10 0.00 0.00 33.47 29.64 2cum s TRP 28 CO 0.05 -0.44 0.22 0.99 -2.66 0.00 0.00 176.95 175.10 2cum s THR 29 N -3.96 5.34 0.31 0.66 2.01 0.86 -4.68 115.64 116.18 2cum s THR 29 Ca 0.23 0.35 -0.29 0.00 0.31 0.00 0.00 61.69 62.28 2cum s THR 29 Cb 0.07 -3.55 -0.10 0.00 0.01 0.00 0.00 72.50 68.93 2cum s THR 29 CO 0.01 0.38 1.18 -1.61 -0.69 0.00 0.00 174.62 173.88 2cum s GLU 30 N 0.71 4.50 1.02 4.92 2.02 -1.26 -3.05 118.70 127.56 2cum s GLU 30 Ca 0.11 1.95 -0.13 0.00 0.02 0.00 0.00 54.97 56.93 2cum s GLU 30 Cb -0.13 -3.11 0.20 0.00 0.10 0.00 0.00 34.13 31.19 2cum s GLU 30 CO 0.03 0.04 1.09 -1.25 0.02 0.00 0.00 175.26 175.18 2cum s PRO 31 N -1.63 0.29 0.00 0.39 0.04 -1.26 -4.92 135.00 127.90 2cum s PRO 31 Ca 0.47 0.48 0.14 0.00 0.04 0.00 0.00 61.00 62.13 2cum s PRO 31 Cb -0.35 -1.72 0.61 0.00 0.04 0.00 0.00 34.50 33.08 2cum s PRO 31 CO 0.45 -2.82 1.46 -0.35 0.04 0.00 0.00 177.00 175.78 2cum n PRO 32 N -4.23 0.00 -3.85 0.56 -0.04 -1.26 -4.37 135.00 121.81 2cum n PRO 32 Ca 0.05 0.26 -0.30 0.00 -0.04 0.00 0.00 63.50 63.47 2cum n PRO 32 Cb 0.57 -1.51 -0.15 0.00 -0.04 0.00 0.00 33.50 32.38 2cum n PRO 32 CO 0.00 0.00 0.00 0.08 -0.04 0.00 0.00 175.50 175.54 2cum s VAL 33 N -3.01 1.32 -0.27 0.52 1.01 -1.26 -5.08 120.40 113.63 2cum s VAL 33 Ca 0.07 -1.46 -0.32 0.00 0.00 0.00 0.00 61.98 60.27 2cum s VAL 33 Cb 0.09 -1.86 -0.08 0.00 0.00 0.00 0.00 36.38 34.53 2cum s VAL 33 CO 0.26 -0.45 2.19 -1.14 0.00 0.00 0.00 175.10 175.96 2cum n ARG 34 N 4.69 1.57 -1.25 2.72 3.00 -1.26 -4.93 116.66 121.20 2cum n ARG 34 Ca -0.04 0.44 -0.31 0.00 -0.00 0.00 0.00 57.85 57.94 2cum n ARG 34 Cb 0.43 -2.84 0.10 0.00 0.00 0.00 0.00 32.46 30.15 2cum n ARG 34 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.63 176.38 2cum s PRO 35 N 6.14 1.99 0.25 -0.14 0.04 -1.26 -4.95 135.00 137.07 2cum s PRO 35 Ca 1.04 1.07 -0.05 0.00 0.04 0.00 0.00 61.00 63.10 2cum s PRO 35 Cb -0.60 -1.87 0.31 0.00 0.04 0.00 0.00 34.50 32.38 2cum s PRO 35 CO 0.43 -1.80 1.90 0.00 0.04 0.00 0.00 177.00 177.56 2cum h ALA 36 N -1.24 1.27 -2.09 8.56 0.00 -1.77 -3.47 119.26 120.53 2cum h ALA 36 Ca -0.45 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.41 2cum h ALA 36 Cb 1.25 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.69 2cum h ALA 36 CO 0.52 0.51 0.01 0.41 0.00 0.00 0.00 179.25 180.71 2cum n GLY 37 N -1.36 2.01 3.08 0.00 0.00 -1.25 -4.81 105.19 102.85 2cum n GLY 37 Ca 0.13 -1.05 -0.12 0.00 0.00 0.00 0.00 46.02 44.99 2cum n GLY 37 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2cum s TYR 38 N -8.43 -0.04 -0.24 1.61 2.02 -1.26 -2.57 117.35 108.45 2cum s TYR 38 Ca 0.01 0.08 -0.03 0.00 -0.37 0.00 0.00 57.07 56.76 2cum s TYR 38 Cb -0.00 -0.01 0.08 0.00 -0.40 0.00 0.00 41.96 41.63 2cum s TYR 38 CO 0.01 -0.21 0.08 -1.17 -1.57 0.00 0.00 175.55 172.69 2cum s LEU 39 N -0.82 1.12 -0.29 -1.29 0.20 -0.44 -1.50 118.68 115.66 2cum s LEU 39 Ca -0.09 -1.07 -0.07 0.00 0.69 0.00 0.00 54.13 53.59 2cum s LEU 39 Cb -0.05 -0.54 0.01 0.00 -0.43 0.00 0.00 46.19 45.18 2cum s LEU 39 CO 0.01 -0.37 0.08 -0.22 -0.29 0.00 0.00 176.35 175.56 2cum s LEU 40 N 1.91 3.84 -0.16 -0.68 2.96 -0.90 -1.71 118.68 123.94 2cum s LEU 40 Ca 0.04 -0.69 0.00 0.00 -0.22 0.00 0.00 54.13 53.27 2cum s LEU 40 Cb -0.17 -1.88 0.03 0.00 0.50 0.00 0.00 46.19 44.67 2cum s LEU 40 CO -0.19 -0.19 -0.11 -0.55 -1.32 0.00 0.00 176.35 174.00 2cum s SER 41 N 1.51 2.81 -0.27 3.68 0.15 -1.00 -1.78 113.70 118.79 2cum s SER 41 Ca 0.03 -0.59 -0.14 0.00 0.70 0.00 0.00 55.95 55.95 2cum s SER 41 Cb -0.17 -1.11 -0.04 0.00 -1.71 0.00 0.00 66.02 62.99 2cum s SER 41 CO 0.03 -0.10 0.32 0.72 1.20 0.00 0.00 173.24 175.40 2cum s PHE 42 N 1.51 3.24 -0.23 3.44 -0.12 -0.69 -2.18 117.98 122.95 2cum s PHE 42 Ca 0.03 0.31 -0.05 0.00 -0.05 0.00 0.00 56.93 57.17 2cum s PHE 42 Cb -0.14 -2.52 -0.02 0.00 -0.63 0.00 0.00 43.02 39.71 2cum s PHE 42 CO -0.09 -0.21 0.00 -3.38 -0.05 0.00 0.00 175.22 171.49 2cum s HIS 43 N 1.98 3.01 0.40 3.49 -3.43 -0.58 -1.74 115.29 118.42 2cum s HIS 43 Ca 0.13 -0.72 -0.26 0.00 -0.80 0.00 0.00 55.06 53.41 2cum s HIS 43 Cb -0.16 -2.16 -0.08 0.00 -1.43 0.00 0.00 32.58 28.75 2cum s HIS 43 CO 0.10 -0.47 1.21 -0.08 -2.00 0.00 0.00 174.74 173.51 2cum s THR 44 N 1.53 2.97 -2.00 -5.38 -1.32 -0.58 -3.06 115.64 107.81 2cum s THR 44 Ca 0.06 0.84 0.04 0.00 -1.21 0.00 0.00 61.69 61.42 2cum s THR 44 Cb -0.15 -3.48 0.12 0.00 -1.51 0.00 0.00 72.50 67.49 2cum s THR 44 CO -0.00 0.09 0.72 -0.81 -2.21 0.00 0.00 174.62 172.41 2cum n PRO 45 N 0.11 0.49 -0.08 7.08 -0.04 -1.25 -2.81 135.00 138.50 2cum n PRO 45 Ca 0.04 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.31 2cum n PRO 45 Cb 0.45 -1.14 -0.13 0.00 -0.04 0.00 0.00 33.50 32.65 2cum n PRO 45 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2cum n GLY 46 N -0.02 -0.46 0.00 0.55 0.00 -1.26 -5.00 105.19 99.00 2cum n GLY 46 Ca 0.03 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.84 2cum n GLY 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cum n GLY 47 N 2.13 0.21 3.95 -0.02 0.00 -1.12 -5.16 105.19 105.18 2cum n GLY 47 Ca -0.40 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.39 2cum n GLY 47 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 2cum s GLN 48 N 0.00 2.55 -0.18 1.61 0.74 -1.26 -4.96 119.66 118.17 2cum s GLN 48 Ca 0.00 -0.47 -0.28 0.00 0.05 0.00 0.00 55.36 54.66 2cum s GLN 48 Cb 0.00 -2.37 0.10 0.00 1.10 0.00 0.00 33.01 31.84 2cum s GLN 48 CO 0.00 -0.82 0.85 0.99 -0.55 0.00 0.00 175.29 175.76 2cum s THR 49 N -2.92 0.00 -0.03 -0.34 2.01 -1.26 -1.52 115.64 111.58 2cum s THR 49 Ca 0.57 0.00 0.01 0.00 0.31 0.00 0.00 61.69 62.58 2cum s THR 49 Cb -0.10 -1.00 0.01 0.00 0.01 0.00 0.00 72.50 71.42 2cum s THR 49 CO 0.41 0.00 -0.05 -1.58 -0.69 0.00 0.00 174.62 172.71 2cum s GLN 50 N -0.51 0.65 -0.14 4.92 0.74 -0.71 -5.00 119.66 119.61 2cum s GLN 50 Ca -0.03 -0.14 -0.03 0.00 0.05 0.00 0.00 55.36 55.21 2cum s GLN 50 Cb -0.02 -0.66 -0.03 0.00 1.10 0.00 0.00 33.01 33.40 2cum s GLN 50 CO 0.02 0.01 -0.05 -1.21 -0.55 0.00 0.00 175.29 173.52 2cum s GLU 51 N 0.47 3.56 -0.07 1.67 2.02 -1.26 -1.71 118.70 123.37 2cum s GLU 51 Ca -0.06 -0.53 0.02 0.00 0.02 0.00 0.00 54.97 54.42 2cum s GLU 51 Cb -0.09 -2.86 0.01 0.00 0.10 0.00 0.00 34.13 31.29 2cum s GLU 51 CO -0.00 0.29 -0.12 0.42 0.02 0.00 0.00 175.26 175.87 2cum s ILE 52 N 0.22 1.17 -0.06 -1.63 1.01 -0.73 -5.00 121.20 116.18 2cum s ILE 52 Ca -0.03 -0.49 -0.20 0.00 0.00 0.00 0.00 60.65 59.93 2cum s ILE 52 Cb -0.14 -1.08 -0.04 0.00 0.01 0.00 0.00 42.46 41.21 2cum s ILE 52 CO 0.03 0.37 0.58 -0.22 0.00 0.00 0.00 174.94 175.69 2cum s LEU 53 N 0.77 4.34 0.26 2.97 0.20 -1.26 -2.12 118.68 123.82 2cum s LEU 53 Ca -0.12 1.03 -0.06 0.00 0.69 0.00 0.00 54.13 55.67 2cum s LEU 53 Cb -0.16 -2.87 -0.06 0.00 -0.43 0.00 0.00 46.19 42.68 2cum s LEU 53 CO 0.02 0.01 0.52 -0.76 -0.29 0.00 0.00 176.35 175.86 2cum s LEU 54 N 0.37 4.11 0.48 -0.68 2.01 -0.56 -4.98 118.68 119.44 2cum s LEU 54 Ca 0.31 0.73 0.32 0.00 0.01 0.00 0.00 54.13 55.49 2cum s LEU 54 Cb -0.17 -3.52 1.31 0.00 0.01 0.00 0.00 46.19 43.82 2cum s LEU 54 CO 0.15 -0.13 1.93 1.55 1.01 0.00 0.00 176.35 180.85 2cum h PRO 55 N 2.01 0.00 -2.38 1.29 0.13 -1.98 -3.39 132.00 127.68 2cum h PRO 55 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2cum h PRO 55 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2cum h PRO 55 CO 0.68 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.86 2cum n GLY 56 N -0.01 -0.05 0.00 1.56 0.00 -1.26 -4.93 105.19 100.50 2cum n GLY 56 Ca 0.01 -0.31 0.00 0.00 0.00 0.00 0.00 46.02 45.72 2cum n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2cum n GLY 57 N -0.80 -0.12 3.26 -0.02 0.00 -1.26 -4.93 105.19 101.32 2cum n GLY 57 Ca 0.00 0.03 -0.10 0.00 0.00 0.00 0.00 46.02 45.95 2cum n GLY 57 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2cum s ILE 58 N 0.00 0.08 -0.37 -0.61 -4.36 -1.26 -5.05 121.20 109.63 2cum s ILE 58 Ca 0.00 -1.62 0.04 0.00 -0.26 0.00 0.00 60.65 58.81 2cum s ILE 58 Cb 0.00 -1.95 0.08 0.00 1.25 0.00 0.00 42.46 41.84 2cum s ILE 58 CO 0.00 -0.35 0.94 0.35 0.24 0.00 0.00 174.94 176.11 2cum n THR 59 N -0.17 0.68 -3.65 8.37 -2.24 -1.26 -4.86 114.28 111.15 2cum n THR 59 Ca -0.06 -0.84 -0.02 0.00 -2.27 0.00 0.00 64.05 60.86 2cum n THR 59 Cb 0.63 0.69 -0.07 0.00 -2.10 0.00 0.00 70.33 69.48 2cum n THR 59 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 2cum s SER 60 N -0.78 -0.22 -0.02 3.42 1.04 -1.26 -1.18 113.70 114.71 2cum s SER 60 Ca 0.07 0.37 0.07 0.00 0.48 0.00 0.00 55.95 56.94 2cum s SER 60 Cb 0.04 0.76 -0.02 0.00 0.10 0.00 0.00 66.02 66.90 2cum s SER 60 CO 0.05 -0.06 -0.22 -2.28 0.98 0.00 0.00 173.24 171.71 2cum s HIS 61 N 0.66 2.02 -0.03 5.02 2.46 -1.05 -4.95 115.29 119.43 2cum s HIS 61 Ca -0.02 -0.41 -0.23 0.00 0.47 0.00 0.00 55.06 54.87 2cum s HIS 61 Cb -0.04 -1.31 -0.04 0.00 -0.13 0.00 0.00 32.58 31.06 2cum s HIS 61 CO -0.12 -0.06 0.71 -1.14 -2.47 0.00 0.00 174.74 171.66 2cum s GLN 62 N -0.46 4.44 -0.11 2.88 2.00 -1.26 -2.57 119.66 124.58 2cum s GLN 62 Ca 0.07 0.91 -0.03 0.00 -2.00 0.00 0.00 55.36 54.31 2cum s GLN 62 Cb -0.09 -3.41 -0.03 0.00 0.80 0.00 0.00 33.01 30.27 2cum s GLN 62 CO -0.00 0.17 0.03 -0.51 -0.50 0.00 0.00 175.29 174.47 2cum s LEU 63 N 0.43 3.71 0.51 3.68 1.43 -0.19 -5.01 118.68 123.23 2cum s LEU 63 Ca 0.37 0.17 0.04 0.00 -1.03 0.00 0.00 54.13 53.68 2cum s LEU 63 Cb -0.19 -1.87 0.00 0.00 0.03 0.00 0.00 46.19 44.17 2cum s LEU 63 CO 0.19 0.34 0.23 -0.76 0.23 0.00 0.00 176.35 176.59 2cum s LEU 64 N -0.67 2.65 -0.27 1.79 2.01 -1.26 -2.57 118.68 120.37 2cum s LEU 64 Ca 0.11 -1.34 -0.08 0.00 0.01 0.00 0.00 54.13 52.83 2cum s LEU 64 Cb -0.12 -1.10 0.01 0.00 0.01 0.00 0.00 46.19 45.00 2cum s LEU 64 CO 0.02 -0.91 0.20 0.61 1.01 0.00 0.00 176.35 177.28 2cum n GLY 65 N -1.50 -2.00 2.98 -3.19 0.00 -1.26 -4.99 105.19 95.24 2cum n GLY 65 Ca -0.07 0.58 -0.13 0.00 0.00 0.00 0.00 46.02 46.40 2cum n GLY 65 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2cum s LEU 66 N -1.75 2.14 0.37 0.99 1.43 -1.26 -5.06 118.68 115.54 2cum s LEU 66 Ca 0.10 -0.31 -0.10 0.00 -1.03 0.00 0.00 54.13 52.79 2cum s LEU 66 Cb -0.02 -0.12 -0.07 0.00 0.03 0.00 0.00 46.19 46.02 2cum s LEU 66 CO 0.58 -0.11 0.72 -0.36 0.23 0.00 0.00 176.35 177.42 2cum s PHE 67 N -0.78 3.46 0.15 0.29 0.08 -1.26 -4.56 117.98 115.35 2cum s PHE 67 Ca -0.06 1.00 -0.31 0.00 0.12 0.00 0.00 56.93 57.69 2cum s PHE 67 Cb -0.06 -2.40 -0.08 0.00 -0.57 0.00 0.00 43.02 39.91 2cum s PHE 67 CO -0.00 -0.02 1.34 -1.25 -0.10 0.00 0.00 175.22 175.19 2cum s PRO 68 N -3.63 4.36 -1.26 0.24 0.04 -1.26 -2.88 135.00 130.60 2cum s PRO 68 Ca 0.50 2.04 -0.03 0.00 0.04 0.00 0.00 61.00 63.55 2cum s PRO 68 Cb -0.10 -3.23 0.02 0.00 0.04 0.00 0.00 34.50 31.22 2cum s PRO 68 CO 0.29 -0.34 0.20 0.45 0.04 0.00 0.00 177.00 177.63 2cum n SER 69 N 3.39 -4.40 -4.32 6.66 2.88 0.45 -4.93 113.62 113.35 2cum n SER 69 Ca 0.09 -0.03 -0.38 0.00 -1.33 0.00 0.00 58.87 57.22 2cum n SER 69 Cb 0.43 -3.68 -0.12 0.00 -0.75 0.00 0.00 64.21 60.09 2cum n SER 69 CO 0.00 0.00 0.00 -0.89 -1.23 0.00 0.00 175.04 172.92 2cum s THR 70 N -2.82 3.99 0.34 2.46 2.01 -1.14 -4.79 115.64 115.68 2cum s THR 70 Ca 0.14 -0.93 -0.29 0.00 0.31 0.00 0.00 61.69 60.91 2cum s THR 70 Cb -0.07 -3.18 -0.10 0.00 0.01 0.00 0.00 72.50 69.16 2cum s THR 70 CO 0.17 -0.10 1.34 -0.55 -0.69 0.00 0.00 174.62 174.78 2cum s SER 71 N 1.46 6.71 0.07 3.53 0.15 -1.26 -3.67 113.70 120.68 2cum s SER 71 Ca 0.00 2.74 0.05 0.00 0.70 0.00 0.00 55.95 59.44 2cum s SER 71 Cb -0.19 -2.65 -0.03 0.00 -1.71 0.00 0.00 66.02 61.44 2cum s SER 71 CO 0.03 -0.59 -0.14 -0.31 1.20 0.00 0.00 173.24 173.43 2cum s TYR 72 N -1.10 1.22 -0.30 3.44 2.02 -0.17 -3.95 117.35 118.51 2cum s TYR 72 Ca 0.50 -0.44 0.02 0.00 -0.37 0.00 0.00 57.07 56.78 2cum s TYR 72 Cb -0.41 -0.69 0.07 0.00 -0.40 0.00 0.00 41.96 40.53 2cum s TYR 72 CO 0.54 0.05 -0.03 1.21 -1.57 0.00 0.00 175.55 175.75 2cum s ASN 73 N -1.65 4.64 0.22 2.29 3.84 -1.17 -2.01 114.94 121.10 2cum s ASN 73 Ca -0.01 -1.62 -0.20 0.00 0.21 0.00 0.00 52.86 51.23 2cum s ASN 73 Cb -0.10 -1.61 -0.08 0.00 -0.55 0.00 0.00 41.25 38.91 2cum s ASN 73 CO 0.02 -0.27 0.74 0.00 -2.79 0.00 0.00 177.10 174.80 2cum s ALA 74 N 1.07 3.41 -0.24 1.71 0.00 -1.13 -1.52 121.76 125.05 2cum s ALA 74 Ca -0.02 0.20 -0.01 0.00 0.00 0.00 0.00 51.96 52.13 2cum s ALA 74 Cb -0.20 -2.85 0.07 0.00 0.00 0.00 0.00 23.12 20.14 2cum s ALA 74 CO -0.05 0.32 0.01 0.50 0.00 0.00 0.00 175.76 176.54 2cum s ARG 75 N -1.91 1.09 -0.35 0.00 3.00 -0.92 -3.02 118.95 116.83 2cum s ARG 75 Ca 0.43 -0.86 -0.18 0.00 -1.00 0.00 0.00 55.73 54.12 2cum s ARG 75 Cb -0.17 -2.33 -0.00 0.00 0.00 0.00 0.00 34.95 32.44 2cum s ARG 75 CO 0.21 -0.71 0.49 -1.17 0.00 0.00 0.00 175.30 174.12 2cum s LEU 76 N 1.57 4.38 -0.17 -0.88 2.96 -1.16 -2.39 118.68 122.99 2cum s LEU 76 Ca -0.00 -0.07 -0.01 0.00 -0.22 0.00 0.00 54.13 53.83 2cum s LEU 76 Cb -0.18 -2.55 0.05 0.00 0.50 0.00 0.00 46.19 44.01 2cum s LEU 76 CO -0.11 -0.47 -0.03 -1.58 -1.32 0.00 0.00 176.35 172.84 2cum s GLN 77 N 2.34 1.20 0.24 1.98 0.74 -0.69 -3.09 119.66 122.38 2cum s GLN 77 Ca 0.18 -0.51 -0.14 0.00 0.05 0.00 0.00 55.36 54.94 2cum s GLN 77 Cb -0.16 -2.03 -0.08 0.00 1.10 0.00 0.00 33.01 31.84 2cum s GLN 77 CO 0.13 -0.50 0.64 0.00 -0.55 0.00 0.00 175.29 175.01 2cum s ALA 78 N 1.68 3.47 -0.30 1.58 0.00 -1.26 -1.32 121.76 125.60 2cum s ALA 78 Ca -0.00 -0.07 -0.21 0.00 0.00 0.00 0.00 51.96 51.67 2cum s ALA 78 Cb -0.16 -2.62 -0.01 0.00 0.00 0.00 0.00 23.12 20.33 2cum s ALA 78 CO -0.07 0.41 0.68 -1.64 0.00 0.00 0.00 175.76 175.14 2cum s MET 79 N -2.56 3.95 -0.32 0.00 1.00 -1.06 -4.36 119.30 115.95 2cum s MET 79 Ca 0.47 0.43 0.03 0.00 0.00 0.00 0.00 55.69 56.62 2cum s MET 79 Cb -0.12 -3.72 0.09 0.00 0.00 0.00 0.00 34.83 31.08 2cum s MET 79 CO 0.19 -0.58 0.02 -1.58 0.00 0.00 0.00 175.02 173.07 2cum s TRP 80 N 2.71 3.63 0.00 -0.03 0.51 -1.13 -2.01 118.94 122.61 2cum s TRP 80 Ca 0.28 -2.78 0.00 0.00 -2.12 0.00 0.00 56.10 51.48 2cum s TRP 80 Cb -0.15 -2.68 0.00 0.00 -0.81 0.00 0.00 33.47 29.83 2cum s TRP 80 CO 0.11 -0.93 0.00 0.41 -0.51 0.00 0.00 176.95 176.03 2cum n GLY 81 N 4.32 1.26 0.04 0.98 0.00 -1.26 -0.84 105.19 109.68 2cum n GLY 81 Ca -0.01 0.62 -0.01 0.00 0.00 0.00 0.00 46.02 46.62 2cum n GLY 81 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2cum n GLN 82 N 0.00 1.42 -2.52 1.61 6.02 -1.26 -5.01 117.38 117.64 2cum n GLN 82 Ca 0.00 -0.05 -0.28 0.00 -0.01 0.00 0.00 57.00 56.66 2cum n GLN 82 Cb 0.00 -1.30 0.00 0.00 1.02 0.00 0.00 30.24 29.96 2cum n GLN 82 CO 0.00 0.00 0.00 -1.12 -1.01 0.00 0.00 177.06 174.93 2cum s SER 83 N -4.07 6.26 -0.53 1.08 0.01 -0.02 -5.06 113.70 111.36 2cum s SER 83 Ca -0.05 1.00 0.04 0.00 1.31 0.00 0.00 55.95 58.24 2cum s SER 83 Cb 0.05 -2.28 0.15 0.00 0.21 0.00 0.00 66.02 64.15 2cum s SER 83 CO 0.50 -0.62 0.33 -0.76 0.41 0.00 0.00 173.24 173.10 2cum s LEU 84 N -4.81 3.53 0.59 2.44 1.43 -1.26 -2.84 118.68 117.76 2cum s LEU 84 Ca 0.49 -3.12 -0.15 0.00 -1.03 0.00 0.00 54.13 50.31 2cum s LEU 84 Cb -0.10 -1.28 -0.13 0.00 0.03 0.00 0.00 46.19 44.71 2cum s LEU 84 CO 0.46 -0.19 -0.33 0.18 0.23 0.00 0.00 176.35 176.70 2cum n LEU 85 N 2.90 -3.93 -4.60 1.79 4.77 -1.26 -4.74 117.00 111.93 2cum n LEU 85 Ca 0.13 0.41 -0.43 0.00 -0.03 0.00 0.00 56.01 56.10 2cum n LEU 85 Cb 0.36 -0.70 -0.03 0.00 -2.33 0.00 0.00 43.42 40.72 2cum n LEU 85 CO 0.25 -4.54 1.45 -2.16 -1.33 0.00 0.00 177.39 171.06 2cum s PRO 86 N -1.19 3.44 0.84 3.23 0.04 -1.26 -4.78 135.00 135.33 2cum s PRO 86 Ca 0.44 1.34 -0.11 0.00 0.04 0.00 0.00 61.00 62.70 2cum s PRO 86 Cb -0.33 -4.14 0.09 0.00 0.04 0.00 0.00 34.50 30.17 2cum s PRO 86 CO 0.62 -1.73 1.09 -1.25 0.04 0.00 0.00 177.00 175.78 2cum s PRO 87 N 5.39 1.73 -0.07 0.56 0.04 -1.26 -4.83 135.00 136.55 2cum s PRO 87 Ca 0.75 0.98 -0.03 0.00 0.04 0.00 0.00 61.00 62.74 2cum s PRO 87 Cb -0.21 -1.85 -0.04 0.00 0.04 0.00 0.00 34.50 32.45 2cum s PRO 87 CO 0.33 -1.96 0.07 0.14 0.04 0.00 0.00 177.00 175.62 2cum s VAL 88 N -2.92 4.84 -0.09 -0.36 -7.23 -1.18 -4.94 120.40 108.53 2cum s VAL 88 Ca 0.62 -0.14 0.04 0.00 -1.81 0.00 0.00 61.98 60.69 2cum s VAL 88 Cb -0.18 -3.12 -0.01 0.00 0.56 0.00 0.00 36.38 33.64 2cum s VAL 88 CO 0.56 0.53 -0.21 -0.94 -0.31 0.00 0.00 175.10 174.74 2cum s SER 89 N -1.20 3.38 0.13 4.85 1.04 -1.26 -2.96 113.70 117.67 2cum s SER 89 Ca 0.17 -0.46 0.04 0.00 0.48 0.00 0.00 55.95 56.18 2cum s SER 89 Cb -0.12 -1.21 -0.04 0.00 0.10 0.00 0.00 66.02 64.75 2cum s SER 89 CO 0.07 0.21 -0.09 0.28 0.98 0.00 0.00 173.24 174.68 2cum s THR 90 N 0.07 1.02 -0.11 2.02 -1.32 -1.17 -5.01 115.64 111.15 2cum s THR 90 Ca -0.09 -2.00 0.03 0.00 -1.21 0.00 0.00 61.69 58.41 2cum s THR 90 Cb -0.15 -1.77 0.01 0.00 -1.51 0.00 0.00 72.50 69.07 2cum s THR 90 CO 0.06 -0.77 -0.18 -0.94 -2.21 0.00 0.00 174.62 170.57 2cum s SER 91 N -3.09 2.65 -0.01 8.08 1.04 -1.26 -2.83 113.70 118.28 2cum s SER 91 Ca 0.15 -0.48 0.01 0.00 0.48 0.00 0.00 55.95 56.10 2cum s SER 91 Cb 0.03 -1.21 0.01 0.00 0.10 0.00 0.00 66.02 64.95 2cum s SER 91 CO -0.01 0.07 -0.01 0.72 0.98 0.00 0.00 173.24 174.98 2cum s PHE 92 N 0.75 0.20 -0.12 5.02 -0.12 -0.85 -4.92 117.98 117.93 2cum s PHE 92 Ca -0.11 -0.02 -0.06 0.00 -0.05 0.00 0.00 56.93 56.70 2cum s PHE 92 Cb -0.16 -0.18 -0.04 0.00 -0.63 0.00 0.00 43.02 42.01 2cum s PHE 92 CO 0.02 -0.03 0.09 0.99 -0.05 0.00 0.00 175.22 176.23 2cum s THR 93 N 0.20 5.03 0.39 -4.49 2.01 -1.26 -1.00 115.64 116.52 2cum s THR 93 Ca -0.02 0.03 -0.13 0.00 0.31 0.00 0.00 61.69 61.88 2cum s THR 93 Cb -0.04 -3.19 -0.08 0.00 0.01 0.00 0.00 72.50 69.21 2cum s THR 93 CO -0.01 0.58 0.80 0.42 -0.69 0.00 0.00 174.62 175.72 2cum s THR 94 N -0.68 4.70 0.00 -0.82 -4.23 -1.24 -4.84 115.64 108.52 2cum s THR 94 Ca 0.12 0.85 0.00 0.00 -1.18 0.00 0.00 61.69 61.48 2cum s THR 94 Cb -0.12 -3.68 0.00 0.00 1.34 0.00 0.00 72.50 70.04 2cum s THR 94 CO 0.02 -0.43 0.00 0.61 -0.54 0.00 0.00 174.62 174.29 2cum n GLY 95 N -1.00 -2.74 3.55 3.99 0.00 -1.26 -2.35 105.19 105.38 2cum n GLY 95 Ca 0.04 -1.35 -0.26 0.00 0.00 0.00 0.00 46.02 44.45 2cum n GLY 95 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2cum s GLY 96 N -1.66 2.26 -0.94 -0.02 0.00 -1.26 -0.41 107.32 105.28 2cum s GLY 96 Ca 0.00 -2.14 -0.18 0.00 0.00 0.00 0.00 44.72 42.40 2cum s GLY 96 CO 0.00 -2.02 1.10 1.08 0.00 0.00 0.00 173.10 173.26 2cum s LEU 97 N -3.62 5.29 0.08 0.66 1.43 -1.26 -4.74 118.68 116.52 2cum s LEU 97 Ca 0.33 -2.22 -0.26 0.00 -1.03 0.00 0.00 54.13 50.96 2cum s LEU 97 Cb 0.06 -2.37 0.07 0.00 0.03 0.00 0.00 46.19 43.98 2cum s LEU 97 CO 0.16 -0.97 0.65 -0.60 0.23 0.00 0.00 176.35 175.83 2cum s ARG 98 N 2.23 1.17 -0.42 1.70 3.52 -1.26 -5.13 118.95 120.76 2cum s ARG 98 Ca 0.31 -0.24 -0.16 0.00 -0.13 0.00 0.00 55.73 55.52 2cum s ARG 98 Cb -0.05 0.54 0.03 0.00 -1.56 0.00 0.00 34.95 33.90 2cum s ARG 98 CO -0.09 -0.47 0.35 0.42 -0.81 0.00 0.00 175.30 174.70 2cum s ILE 99 N -2.93 5.20 -0.03 4.11 1.09 -1.26 -4.95 121.20 122.43 2cum s ILE 99 Ca -0.02 -0.60 -0.26 0.00 -1.10 0.00 0.00 60.65 58.67 2cum s ILE 99 Cb -0.01 -3.98 -0.20 0.00 -1.06 0.00 0.00 42.46 37.21 2cum s ILE 99 CO -0.06 -0.37 1.23 -1.28 -0.10 0.00 0.00 174.94 174.35 2cum h SER 100 N 8.67 -0.02 -4.57 3.58 0.87 -2.00 -3.50 113.55 116.58 2cum h SER 100 Ca -0.27 -0.50 0.00 0.00 -1.23 0.00 0.00 61.79 59.79 2cum h SER 100 Cb 1.12 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.08 2cum h SER 100 CO 0.76 0.50 0.00 0.61 -0.53 0.00 0.00 176.83 178.17 2cum n GLY 101 N 0.29 1.03 3.56 5.77 0.00 -1.26 -4.98 105.19 109.60 2cum n GLY 101 Ca -0.09 -2.16 -0.30 0.00 0.00 0.00 0.00 46.02 43.48 2cum n GLY 101 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cum s PRO 102 N -1.05 2.57 0.00 1.61 0.04 -1.26 -4.84 135.00 132.08 2cum s PRO 102 Ca 0.00 -0.04 -0.25 0.00 0.04 0.00 0.00 61.00 60.76 2cum s PRO 102 Cb 0.00 -4.87 -0.15 0.00 0.04 0.00 0.00 34.50 29.52 2cum s PRO 102 CO 0.00 -3.20 1.09 1.03 0.04 0.00 0.00 177.00 175.96 2cum h SER 103 N 12.33 -0.60 -2.56 6.66 0.87 -2.05 -3.43 113.55 124.77 2cum h SER 103 Ca -0.00 -0.05 -0.57 0.00 -1.23 0.00 0.00 61.79 59.93 2cum h SER 103 Cb 1.05 0.16 0.07 0.00 -0.44 0.00 0.00 62.40 63.24 2cum h SER 103 CO 1.21 -0.22 0.74 -0.24 -0.53 0.00 0.00 176.83 177.79 2cum n SER 104 N -5.27 3.07 0.00 6.23 2.88 -1.26 -5.31 113.62 113.96 2cum n SER 104 Ca -0.10 1.11 0.12 0.00 -1.33 0.00 0.00 58.87 58.67 2cum n SER 104 Cb 0.32 -1.45 0.70 0.00 -0.75 0.00 0.00 64.21 63.03 2cum n SER 104 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42