#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kgr s LEU 26 N 0.00 4.37 0.38 0.64 1.43 -1.26 -5.02 118.68 119.22 3kgr s LEU 26 Ca 0.00 1.75 -0.27 0.00 -1.03 0.00 0.00 54.13 54.58 3kgr s LEU 26 Cb 0.00 -3.57 -0.11 0.00 0.03 0.00 0.00 46.19 42.54 3kgr s LEU 26 CO 0.00 -0.32 1.38 -2.65 0.23 0.00 0.00 176.35 174.99 3kgr n PRO 27 N 3.95 2.33 -2.06 1.29 -0.02 -1.26 -4.66 135.00 134.56 3kgr n PRO 27 Ca 0.07 0.82 -0.42 0.00 -2.02 0.00 0.00 63.50 61.95 3kgr n PRO 27 Cb 0.50 -2.51 -0.03 0.00 -0.02 0.00 0.00 33.50 31.44 3kgr n PRO 27 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 3kgr s ARG 28 N -2.09 4.28 0.95 -0.52 3.52 -1.26 -4.71 118.95 119.11 3kgr s ARG 28 Ca 0.56 2.21 -0.13 0.00 -0.13 0.00 0.00 55.73 58.24 3kgr s ARG 28 Cb -0.51 -3.20 0.16 0.00 -1.56 0.00 0.00 34.95 29.84 3kgr s ARG 28 CO 0.62 -0.50 1.13 -1.25 -0.81 0.00 0.00 175.30 174.49 3kgr s PRO 29 N 0.95 0.85 0.18 5.12 0.04 -1.26 -4.97 135.00 135.91 3kgr s PRO 29 Ca 0.66 0.29 0.08 0.00 0.04 0.00 0.00 61.00 62.07 3kgr s PRO 29 Cb -0.40 -1.81 -0.04 0.00 0.04 0.00 0.00 34.50 32.29 3kgr s PRO 29 CO 0.32 -2.40 -0.02 -1.54 0.04 0.00 0.00 177.00 173.40 3kgr s SER 30 N -3.93 4.65 -0.03 6.66 1.04 -0.28 -4.35 113.70 117.47 3kgr s SER 30 Ca 0.65 -0.45 0.05 0.00 0.48 0.00 0.00 55.95 56.68 3kgr s SER 30 Cb -0.15 -0.95 -0.01 0.00 0.10 0.00 0.00 66.02 65.01 3kgr s SER 30 CO 0.54 0.09 -0.19 -0.51 0.98 0.00 0.00 173.24 174.14 3kgr s ILE 31 N -1.77 1.56 0.08 -1.02 2.07 -1.26 -1.27 121.20 119.60 3kgr s ILE 31 Ca 0.27 -0.82 0.04 0.00 -1.41 0.00 0.00 60.65 58.72 3kgr s ILE 31 Cb -0.09 -1.31 -0.03 0.00 0.13 0.00 0.00 42.46 41.15 3kgr s ILE 31 CO 0.18 0.44 -0.10 -0.44 -1.91 0.00 0.00 174.94 173.11 3kgr s SER 32 N -0.27 1.37 -0.09 4.50 0.01 -0.61 -4.94 113.70 113.68 3kgr s SER 32 Ca 0.03 -0.74 0.03 0.00 1.31 0.00 0.00 55.95 56.57 3kgr s SER 32 Cb -0.09 0.01 -0.02 0.00 0.21 0.00 0.00 66.02 66.13 3kgr s SER 32 CO 0.01 -0.23 -0.17 0.00 0.41 0.00 0.00 173.24 173.25 3kgr s ALA 33 N -2.11 2.48 -0.15 1.44 0.00 -1.26 -0.86 121.76 121.30 3kgr s ALA 33 Ca 0.02 -0.96 0.02 0.00 0.00 0.00 0.00 51.96 51.04 3kgr s ALA 33 Cb -0.05 -0.98 0.01 0.00 0.00 0.00 0.00 23.12 22.10 3kgr s ALA 33 CO 0.00 0.38 -0.21 -1.21 0.00 0.00 0.00 175.76 174.72 3kgr s GLU 34 N -0.07 3.03 0.34 0.00 2.02 0.11 -2.51 118.70 121.61 3kgr s GLU 34 Ca -0.04 -0.84 0.18 0.00 0.02 0.00 0.00 54.97 54.29 3kgr s GLU 34 Cb -0.14 -2.48 0.39 0.00 0.10 0.00 0.00 34.13 32.00 3kgr s GLU 34 CO 0.04 -0.05 1.59 -1.00 0.02 0.00 0.00 175.26 175.86 3kgr h PRO 35 N 7.45 0.00 0.00 0.39 0.14 -1.86 0.51 132.00 138.64 3kgr h PRO 35 Ca -0.35 0.00 0.00 0.00 0.14 0.00 0.00 66.00 65.79 3kgr h PRO 35 Cb 1.18 0.00 0.00 0.00 0.14 0.00 0.00 31.00 32.32 3kgr h PRO 35 CO 0.57 0.38 0.00 0.41 0.14 0.00 0.00 178.00 179.51 3kgr n GLY 36 N 0.80 -1.27 0.01 1.56 0.00 -1.05 -5.04 105.19 100.21 3kgr n GLY 36 Ca 0.01 -0.88 0.11 0.00 0.00 0.00 0.00 46.02 45.26 3kgr n GLY 36 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kgr n THR 37 N 1.44 0.07 -3.74 2.61 -2.24 -1.26 -4.72 114.28 106.45 3kgr n THR 37 Ca 0.00 -0.13 -0.38 0.00 -2.27 0.00 0.00 64.05 61.27 3kgr n THR 37 Cb 0.00 0.47 -0.12 0.00 -2.10 0.00 0.00 70.33 68.58 3kgr n THR 37 CO 0.00 0.00 0.00 -0.69 -0.57 0.00 0.00 175.07 173.81 3kgr s VAL 38 N -3.12 3.85 -0.07 2.28 1.01 -1.26 0.20 120.40 123.29 3kgr s VAL 38 Ca 0.06 -1.14 0.04 0.00 0.00 0.00 0.00 61.98 60.93 3kgr s VAL 38 Cb 0.15 -3.19 0.00 0.00 0.00 0.00 0.00 36.38 33.35 3kgr s VAL 38 CO 0.81 -0.20 -0.18 -0.63 0.00 0.00 0.00 175.10 174.89 3kgr s ILE 39 N 1.41 1.60 0.40 2.22 -1.09 0.45 -4.83 121.20 121.35 3kgr s ILE 39 Ca -0.01 -0.77 -0.27 0.00 -2.23 0.00 0.00 60.65 57.38 3kgr s ILE 39 Cb -0.20 -1.40 -0.09 0.00 -1.58 0.00 0.00 42.46 39.20 3kgr s ILE 39 CO 0.03 0.46 1.33 -2.84 -1.23 0.00 0.00 174.94 172.69 3kgr s PRO 40 N 0.34 4.02 0.15 2.79 0.02 -1.26 0.29 135.00 141.35 3kgr s PRO 40 Ca -0.13 2.23 -0.34 0.00 0.02 0.00 0.00 61.00 62.78 3kgr s PRO 40 Cb -0.15 -2.82 -0.16 0.00 0.02 0.00 0.00 34.50 31.39 3kgr s PRO 40 CO 0.05 -0.48 1.27 -0.11 -0.33 0.00 0.00 177.00 177.40 3kgr n LEU 41 N 0.24 1.80 0.00 -5.54 7.94 -1.25 -1.07 117.00 119.11 3kgr n LEU 41 Ca 0.03 1.13 0.00 0.00 -1.11 0.00 0.00 56.01 56.06 3kgr n LEU 41 Cb 0.43 -1.24 0.00 0.00 0.53 0.00 0.00 43.42 43.14 3kgr n LEU 41 CO 0.57 -1.09 0.00 0.61 -1.11 0.00 0.00 177.39 176.38 3kgr n GLY 42 N 2.27 2.70 3.92 -3.96 0.00 0.09 -4.93 105.19 105.28 3kgr n GLY 42 Ca 0.16 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.91 3kgr n GLY 42 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3kgr s SER 43 N -1.45 5.24 0.25 1.61 0.01 -0.24 -4.41 113.70 114.72 3kgr s SER 43 Ca 0.00 0.66 0.05 0.00 1.31 0.00 0.00 55.95 57.97 3kgr s SER 43 Cb 0.00 -1.48 -0.03 0.00 0.21 0.00 0.00 66.02 64.72 3kgr s SER 43 CO 0.00 -1.33 0.37 -1.38 0.41 0.00 0.00 173.24 171.31 3kgr s HIS 44 N -3.15 3.42 -0.04 2.43 -3.43 -1.19 0.21 115.29 113.55 3kgr s HIS 44 Ca 0.57 -0.04 -0.04 0.00 -0.80 0.00 0.00 55.06 54.76 3kgr s HIS 44 Cb -0.11 -1.61 0.01 0.00 -1.43 0.00 0.00 32.58 29.44 3kgr s HIS 44 CO 0.46 0.40 0.11 0.54 -2.00 0.00 0.00 174.74 174.24 3kgr s VAL 45 N -2.00 0.01 -0.15 -5.38 0.11 -0.52 -4.59 120.40 107.88 3kgr s VAL 45 Ca 0.35 -0.08 0.02 0.00 -2.93 0.00 0.00 61.98 59.34 3kgr s VAL 45 Cb -0.09 -0.18 0.01 0.00 -1.53 0.00 0.00 36.38 34.59 3kgr s VAL 45 CO 0.29 -0.04 -0.21 -0.89 -3.33 0.00 0.00 175.10 170.92 3kgr s THR 46 N -0.09 2.00 -0.13 5.04 2.01 0.18 -0.77 115.64 123.87 3kgr s THR 46 Ca -0.02 -0.93 -0.18 0.00 0.31 0.00 0.00 61.69 60.87 3kgr s THR 46 Cb -0.02 -1.78 -0.04 0.00 0.01 0.00 0.00 72.50 70.67 3kgr s THR 46 CO 0.00 0.54 0.48 -0.36 -0.69 0.00 0.00 174.62 174.59 3kgr s PHE 47 N 0.95 3.49 -0.21 4.92 0.40 0.65 0.06 117.98 128.24 3kgr s PHE 47 Ca -0.04 0.87 -0.03 0.00 -0.60 0.00 0.00 56.93 57.14 3kgr s PHE 47 Cb -0.15 -2.57 -0.00 0.00 0.51 0.00 0.00 43.02 40.81 3kgr s PHE 47 CO -0.04 0.13 -0.08 0.08 0.70 0.00 0.00 175.22 176.00 3kgr s VAL 48 N 0.77 3.04 -0.22 -0.44 1.01 -0.04 -0.77 120.40 123.75 3kgr s VAL 48 Ca 0.26 -0.61 -0.09 0.00 0.00 0.00 0.00 61.98 61.54 3kgr s VAL 48 Cb -0.15 -2.36 -0.04 0.00 0.00 0.00 0.00 36.38 33.82 3kgr s VAL 48 CO 0.10 0.46 0.12 0.00 0.00 0.00 0.00 175.10 175.78 3kgr s ARG 50 N 0.87 2.74 0.00 0.00 0.52 -0.40 -2.00 118.95 120.69 3kgr s ARG 50 Ca 0.06 -0.83 0.00 0.00 -0.52 0.00 0.00 55.73 54.44 3kgr s ARG 50 Cb -0.13 -2.30 0.00 0.00 0.52 0.00 0.00 34.95 33.04 3kgr s ARG 50 CO 0.03 0.37 0.00 0.41 0.02 0.00 0.00 175.30 176.13 3kgr n GLY 51 N 3.00 4.09 3.81 -3.53 0.00 -0.29 -1.12 105.19 111.13 3kgr n GLY 51 Ca -0.18 -1.52 -0.29 0.00 0.00 0.00 0.00 46.02 44.03 3kgr n GLY 51 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3kgr s PRO 52 N -1.20 1.52 0.65 1.61 0.04 -1.26 -2.07 135.00 134.28 3kgr s PRO 52 Ca 0.00 0.36 -0.18 0.00 0.04 0.00 0.00 61.00 61.23 3kgr s PRO 52 Cb 0.00 -1.88 -0.02 0.00 0.04 0.00 0.00 34.50 32.65 3kgr s PRO 52 CO 0.00 -1.95 1.14 1.55 0.04 0.00 0.00 177.00 177.78 3kgr n VAL 53 N -3.61 4.24 -0.64 -0.36 3.14 -1.22 -3.06 118.33 116.82 3kgr n VAL 53 Ca 0.07 -0.48 0.00 0.00 -2.96 0.00 0.00 64.34 60.97 3kgr n VAL 53 Cb 0.59 -1.32 0.00 0.00 -1.06 0.00 0.00 33.84 32.05 3kgr n VAL 53 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3kgr n GLY 54 N 1.06 0.67 3.76 7.55 0.00 -1.26 -4.90 105.19 112.07 3kgr n GLY 54 Ca 0.15 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 3kgr n GLY 54 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kgr s VAL 55 N -2.00 2.61 -0.18 1.61 1.01 -1.25 -4.77 120.40 117.44 3kgr s VAL 55 Ca 0.00 0.58 -0.19 0.00 0.00 0.00 0.00 61.98 62.37 3kgr s VAL 55 Cb 0.00 -3.37 -0.21 0.00 0.00 0.00 0.00 36.38 32.79 3kgr s VAL 55 CO 0.00 0.13 0.30 -0.61 0.00 0.00 0.00 175.10 174.91 3kgr h GLN 56 N 3.82 0.06 -4.13 2.72 4.15 -1.35 -3.47 115.11 116.90 3kgr h GLN 56 Ca -0.48 -0.11 -0.38 0.00 0.77 0.00 0.00 58.65 58.45 3kgr h GLN 56 Cb 1.23 0.04 -0.32 0.00 0.21 0.00 0.00 27.48 28.64 3kgr h GLN 56 CO 0.69 1.05 -0.77 0.99 -1.93 0.00 0.00 178.83 178.86 3kgr s THR 57 N -2.40 0.49 -0.07 2.39 2.01 -0.92 -4.39 115.64 112.75 3kgr s THR 57 Ca -0.27 -0.15 -0.01 0.00 0.31 0.00 0.00 61.69 61.57 3kgr s THR 57 Cb 0.05 -0.48 -0.03 0.00 0.01 0.00 0.00 72.50 72.05 3kgr s THR 57 CO 0.64 0.19 0.02 -0.36 -0.69 0.00 0.00 174.62 174.41 3kgr s PHE 58 N 0.55 3.19 -0.08 4.92 0.08 -0.16 -0.16 117.98 126.32 3kgr s PHE 58 Ca -0.07 0.20 0.02 0.00 0.12 0.00 0.00 56.93 57.20 3kgr s PHE 58 Cb -0.10 -1.77 0.01 0.00 -0.57 0.00 0.00 43.02 40.59 3kgr s PHE 58 CO -0.00 0.49 -0.14 0.50 -0.10 0.00 0.00 175.22 175.97 3kgr s ARG 59 N -1.09 1.95 -0.19 0.44 3.52 0.28 -0.59 118.95 123.27 3kgr s ARG 59 Ca 0.15 -0.49 -0.19 0.00 -0.13 0.00 0.00 55.73 55.07 3kgr s ARG 59 Cb -0.11 -1.62 -0.03 0.00 -1.56 0.00 0.00 34.95 31.63 3kgr s ARG 59 CO 0.05 0.01 0.56 -1.17 -0.81 0.00 0.00 175.30 173.94 3kgr s LEU 60 N 0.76 4.17 -0.29 -0.88 2.96 0.12 -1.27 118.68 124.25 3kgr s LEU 60 Ca -0.12 0.77 -0.09 0.00 -0.22 0.00 0.00 54.13 54.46 3kgr s LEU 60 Cb -0.16 -2.79 -0.02 0.00 0.50 0.00 0.00 46.19 43.72 3kgr s LEU 60 CO 0.03 -0.19 0.13 -1.61 -1.32 0.00 0.00 176.35 173.38 3kgr s GLU 61 N 1.60 3.54 -0.49 1.98 2.02 0.13 -1.05 118.70 126.43 3kgr s GLU 61 Ca 0.26 -0.57 -0.16 0.00 0.02 0.00 0.00 54.97 54.52 3kgr s GLU 61 Cb -0.16 -3.50 0.09 0.00 0.10 0.00 0.00 34.13 30.66 3kgr s GLU 61 CO 0.10 -0.30 0.43 1.03 0.02 0.00 0.00 175.26 176.54 3kgr s ARG 62 N 1.64 2.98 0.19 1.61 0.52 0.42 -1.44 118.95 124.87 3kgr s ARG 62 Ca 0.06 -1.46 -0.10 0.00 -0.52 0.00 0.00 55.73 53.71 3kgr s ARG 62 Cb -0.16 -4.18 0.10 0.00 0.52 0.00 0.00 34.95 31.23 3kgr s ARG 62 CO 0.06 -1.12 1.73 1.49 0.02 0.00 0.00 175.30 177.48 3kgr h GLU 63 N 8.79 1.03 -0.56 3.54 4.81 -1.49 -2.48 114.58 128.21 3kgr h GLU 63 Ca -0.29 -0.21 0.11 0.00 -0.13 0.00 0.00 59.36 58.84 3kgr h GLU 63 Cb 1.11 -0.15 -0.11 0.00 0.63 0.00 0.00 28.75 30.23 3kgr h GLU 63 CO 0.93 0.88 -0.14 0.66 -0.73 0.00 0.00 179.01 180.61 3kgr h SER 64 N 0.96 -0.52 -0.04 1.04 4.64 -1.89 -2.24 113.55 115.50 3kgr h SER 64 Ca 0.22 0.17 -0.00 0.00 -0.47 0.00 0.00 61.79 61.70 3kgr h SER 64 Cb 0.27 0.35 -0.00 0.00 -0.31 0.00 0.00 62.40 62.71 3kgr h SER 64 CO -0.01 -0.19 -0.03 0.54 -0.87 0.00 0.00 176.83 176.27 3kgr n ARG 65 N -5.39 1.52 -3.79 4.77 5.12 -1.25 -4.99 116.66 112.66 3kgr n ARG 65 Ca 0.06 -2.67 -0.23 0.00 -1.93 0.00 0.00 57.85 53.08 3kgr n ARG 65 Cb 0.29 -1.56 0.02 0.00 -1.16 0.00 0.00 32.46 30.05 3kgr n ARG 65 CO 0.00 0.00 0.00 0.43 -1.93 0.00 0.00 177.63 176.13 3kgr n SER 66 N -1.30 -1.00 -4.72 0.55 7.64 -0.84 -5.01 113.62 108.95 3kgr n SER 66 Ca 0.17 -0.88 -0.25 0.00 1.01 0.00 0.00 58.87 58.92 3kgr n SER 66 Cb 0.68 -3.73 -0.08 0.00 -1.01 0.00 0.00 64.21 60.07 3kgr n SER 66 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 3kgr s THR 67 N -3.75 2.26 0.17 0.44 -4.23 -0.96 -4.99 115.64 104.59 3kgr s THR 67 Ca 0.03 -1.74 -0.10 0.00 -1.18 0.00 0.00 61.69 58.69 3kgr s THR 67 Cb -0.01 -3.00 -0.00 0.00 1.34 0.00 0.00 72.50 70.83 3kgr s THR 67 CO 0.84 -0.00 0.32 -0.72 -0.54 0.00 0.00 174.62 174.52 3kgr s TYR 68 N -2.62 0.30 -0.04 3.99 1.13 -1.26 -0.43 117.35 118.42 3kgr s TYR 68 Ca 0.40 -0.66 0.03 0.00 -1.41 0.00 0.00 57.07 55.43 3kgr s TYR 68 Cb 0.05 0.02 0.00 0.00 -1.10 0.00 0.00 41.96 40.93 3kgr s TYR 68 CO 0.22 -0.75 -0.13 -0.80 -2.51 0.00 0.00 175.55 171.57 3kgr s ASN 69 N -2.95 1.76 0.05 -0.18 -0.87 -0.21 -4.97 114.94 107.57 3kgr s ASN 69 Ca 0.15 -0.29 0.05 0.00 -1.57 0.00 0.00 52.86 51.21 3kgr s ASN 69 Cb 0.03 -0.54 -0.04 0.00 -0.02 0.00 0.00 41.25 40.67 3kgr s ASN 69 CO -0.01 0.10 -0.07 -1.81 -2.57 0.00 0.00 177.10 172.74 3kgr s ASP 70 N 0.21 4.57 -0.07 -1.22 1.11 -1.26 0.15 116.67 120.15 3kgr s ASP 70 Ca -0.06 -0.25 -0.07 0.00 0.18 0.00 0.00 52.55 52.35 3kgr s ASP 70 Cb -0.11 -0.99 0.02 0.00 1.07 0.00 0.00 42.92 42.91 3kgr s ASP 70 CO 0.02 0.23 0.21 0.28 1.18 0.00 0.00 175.17 177.08 3kgr s THR 71 N -1.12 0.00 -2.10 -1.27 -1.32 0.24 -5.00 115.64 105.08 3kgr s THR 71 Ca 0.20 -0.03 0.21 0.00 -1.21 0.00 0.00 61.69 60.86 3kgr s THR 71 Cb -0.11 -0.30 0.43 0.00 -1.51 0.00 0.00 72.50 71.01 3kgr s THR 71 CO 0.11 -0.01 1.37 -0.62 -2.21 0.00 0.00 174.62 173.26 3kgr n GLU 72 N 2.90 2.47 -2.58 7.08 4.71 -1.26 -0.99 120.64 132.97 3kgr n GLU 72 Ca -0.13 -2.27 -0.43 0.00 -0.01 0.00 0.00 57.16 54.32 3kgr n GLU 72 Cb 0.58 -1.48 0.00 0.00 -1.01 0.00 0.00 31.44 29.54 3kgr n GLU 72 CO 0.00 0.00 0.00 -3.47 0.09 0.00 0.00 177.13 173.75 3kgr n ASP 73 N 1.35 4.94 -4.88 1.62 2.03 -1.26 -4.91 116.55 115.45 3kgr n ASP 73 Ca 0.19 -2.97 -0.37 0.00 0.52 0.00 0.00 54.79 52.16 3kgr n ASP 73 Cb 0.57 -1.62 -0.06 0.00 -0.72 0.00 0.00 41.12 39.29 3kgr n ASP 73 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 3kgr s VAL 74 N 2.39 5.44 0.24 5.18 1.01 -1.26 -4.66 120.40 128.73 3kgr s VAL 74 Ca 0.46 0.25 -0.03 0.00 0.00 0.00 0.00 61.98 62.66 3kgr s VAL 74 Cb 0.04 -3.45 -0.03 0.00 0.00 0.00 0.00 36.38 32.94 3kgr s VAL 74 CO 0.02 0.58 0.27 -0.94 0.00 0.00 0.00 175.10 175.02 3kgr s SER 75 N -1.14 0.30 -0.06 3.32 1.04 -0.85 -4.94 113.70 111.38 3kgr s SER 75 Ca 0.18 -1.31 0.03 0.00 0.48 0.00 0.00 55.95 55.32 3kgr s SER 75 Cb -0.13 0.48 -0.03 0.00 0.10 0.00 0.00 66.02 66.44 3kgr s SER 75 CO 0.07 -0.98 -0.12 -1.10 0.98 0.00 0.00 173.24 172.08 3kgr s GLN 76 N -3.95 2.63 0.08 4.02 -0.21 -1.26 -0.38 119.66 120.59 3kgr s GLN 76 Ca 0.34 -0.66 0.19 0.00 0.02 0.00 0.00 55.36 55.25 3kgr s GLN 76 Cb 0.04 -2.45 -0.12 0.00 1.00 0.00 0.00 33.01 31.48 3kgr s GLN 76 CO 0.13 0.60 0.83 0.00 -2.12 0.00 0.00 175.29 174.74 3kgr n ALA 77 N 2.38 2.12 -3.62 6.09 0.00 -1.24 -4.99 120.51 121.25 3kgr n ALA 77 Ca -0.17 -0.49 -0.09 0.00 0.00 0.00 0.00 53.44 52.69 3kgr n ALA 77 Cb 0.52 -0.96 -0.01 0.00 0.00 0.00 0.00 19.45 19.00 3kgr n ALA 77 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 3kgr s SER 78 N -5.58 -0.03 0.56 0.00 1.04 -1.26 -5.04 113.70 103.40 3kgr s SER 78 Ca -0.03 -0.93 0.36 0.00 0.48 0.00 0.00 55.95 55.83 3kgr s SER 78 Cb 0.09 0.74 1.58 0.00 0.10 0.00 0.00 66.02 68.52 3kgr s SER 78 CO 0.81 -1.42 2.05 -0.65 0.98 0.00 0.00 173.24 175.02 3kgr h PRO 79 N 2.06 0.00 -0.56 4.02 0.11 -2.04 -2.49 132.00 133.10 3kgr h PRO 79 Ca -0.25 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.86 3kgr h PRO 79 Cb 1.25 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.36 3kgr h PRO 79 CO 0.33 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 176.99 3kgr n SER 80 N -3.05 4.72 -3.86 -2.05 3.41 -1.26 -4.73 113.62 106.80 3kgr n SER 80 Ca -0.00 -2.59 -0.12 0.00 -0.26 0.00 0.00 58.87 55.90 3kgr n SER 80 Cb 0.25 -0.57 -0.13 0.00 -0.26 0.00 0.00 64.21 63.50 3kgr n SER 80 CO 0.00 0.00 0.00 -0.70 -0.16 0.00 0.00 175.04 174.18 3kgr s GLU 81 N -2.10 0.16 0.25 4.33 -6.30 -0.94 -3.38 118.70 110.71 3kgr s GLU 81 Ca 0.49 -0.03 0.06 0.00 -2.50 0.00 0.00 54.97 53.00 3kgr s GLU 81 Cb 0.33 0.07 -0.05 0.00 0.00 0.00 0.00 34.13 34.48 3kgr s GLU 81 CO 0.20 -0.03 -0.07 -1.54 0.02 0.00 0.00 175.26 173.84 3kgr s SER 82 N -0.28 2.54 0.18 -1.70 1.04 -0.88 -3.67 113.70 110.94 3kgr s SER 82 Ca -0.03 -1.15 -0.23 0.00 0.48 0.00 0.00 55.95 55.02 3kgr s SER 82 Cb -0.02 -0.13 0.06 0.00 0.10 0.00 0.00 66.02 66.03 3kgr s SER 82 CO 0.00 -0.32 0.64 -1.83 0.98 0.00 0.00 173.24 172.71 3kgr s GLU 83 N -3.73 1.38 0.10 4.02 -1.05 0.49 -1.14 118.70 118.77 3kgr s GLU 83 Ca 0.27 -0.58 -0.10 0.00 -0.15 0.00 0.00 54.97 54.40 3kgr s GLU 83 Cb 0.03 0.59 0.01 0.00 -0.44 0.00 0.00 34.13 34.31 3kgr s GLU 83 CO 0.10 -0.61 0.24 0.00 0.95 0.00 0.00 175.26 175.94 3kgr s ALA 84 N -3.76 -0.39 0.04 -0.84 0.00 -0.85 -2.00 121.76 113.96 3kgr s ALA 84 Ca 0.03 -0.49 0.05 0.00 0.00 0.00 0.00 51.96 51.56 3kgr s ALA 84 Cb -0.02 0.54 -0.02 0.00 0.00 0.00 0.00 23.12 23.62 3kgr s ALA 84 CO -0.08 -0.54 -0.15 1.03 0.00 0.00 0.00 175.76 176.01 3kgr s ARG 85 N -3.85 1.01 -0.13 0.00 0.52 -1.26 -1.46 118.95 113.77 3kgr s ARG 85 Ca 0.05 -0.80 -0.01 0.00 -0.52 0.00 0.00 55.73 54.45 3kgr s ARG 85 Cb 0.04 -1.04 0.03 0.00 0.52 0.00 0.00 34.95 34.51 3kgr s ARG 85 CO -0.11 0.26 -0.05 -0.06 0.02 0.00 0.00 175.30 175.36 3kgr s PHE 86 N -0.86 1.40 -0.17 -0.53 0.08 0.05 -4.99 117.98 112.96 3kgr s PHE 86 Ca 0.02 -0.78 -0.05 0.00 0.12 0.00 0.00 56.93 56.24 3kgr s PHE 86 Cb -0.08 -1.18 -0.03 0.00 -0.57 0.00 0.00 43.02 41.16 3kgr s PHE 86 CO 0.01 -0.53 -0.01 0.50 -0.10 0.00 0.00 175.22 175.10 3kgr s ARG 87 N 1.74 3.75 -0.36 0.44 3.52 -1.26 -0.25 118.95 126.52 3kgr s ARG 87 Ca 0.03 -0.47 -0.11 0.00 -0.13 0.00 0.00 55.73 55.05 3kgr s ARG 87 Cb -0.14 -3.01 0.01 0.00 -1.56 0.00 0.00 34.95 30.25 3kgr s ARG 87 CO -0.08 0.22 0.20 0.42 -0.81 0.00 0.00 175.30 175.26 3kgr s ILE 88 N 0.44 4.67 0.27 4.11 1.01 0.05 -4.98 121.20 126.76 3kgr s ILE 88 Ca -0.02 -0.68 0.07 0.00 0.00 0.00 0.00 60.65 60.02 3kgr s ILE 88 Cb -0.14 -3.53 -0.01 0.00 0.01 0.00 0.00 42.46 38.79 3kgr s ILE 88 CO 0.02 -0.14 1.62 -0.78 0.00 0.00 0.00 174.94 175.66 3kgr h ASP 89 N 8.43 0.19 -2.55 3.58 3.58 -1.87 -1.38 116.42 126.40 3kgr h ASP 89 Ca -0.28 -0.10 -0.52 0.00 0.42 0.00 0.00 57.03 56.55 3kgr h ASP 89 Cb 1.12 -0.06 -0.38 0.00 1.72 0.00 0.00 39.33 41.74 3kgr h ASP 89 CO 0.66 0.70 -0.79 -0.55 -2.88 0.00 0.00 179.24 176.38 3kgr s SER 90 N -6.88 2.85 0.26 2.28 0.15 -1.25 -3.14 113.70 107.96 3kgr s SER 90 Ca -0.03 -1.69 -0.31 0.00 0.70 0.00 0.00 55.95 54.62 3kgr s SER 90 Cb 0.13 -0.20 -0.12 0.00 -1.71 0.00 0.00 66.02 64.12 3kgr s SER 90 CO 0.78 -0.36 1.65 -0.69 1.20 0.00 0.00 173.24 175.83 3kgr s VAL 91 N 1.57 2.03 0.47 4.45 1.01 0.13 -4.68 120.40 125.39 3kgr s VAL 91 Ca 0.14 0.02 0.05 0.00 0.00 0.00 0.00 61.98 62.20 3kgr s VAL 91 Cb -0.19 -3.01 -0.02 0.00 0.00 0.00 0.00 36.38 33.15 3kgr s VAL 91 CO -0.15 0.00 0.18 -0.94 0.00 0.00 0.00 175.10 174.19 3kgr s SER 92 N 0.78 4.35 0.31 3.32 1.04 -1.26 -0.73 113.70 121.51 3kgr s SER 92 Ca 0.68 -1.30 0.02 0.00 0.48 0.00 0.00 55.95 55.82 3kgr s SER 92 Cb -0.49 0.03 0.56 0.00 0.10 0.00 0.00 66.02 66.23 3kgr s SER 92 CO 0.42 -0.77 1.90 -0.33 0.98 0.00 0.00 173.24 175.44 3kgr h GLU 93 N 1.26 0.96 0.00 4.02 4.39 -1.99 -1.27 114.58 121.95 3kgr h GLU 93 Ca -0.42 -0.06 0.00 0.00 0.34 0.00 0.00 59.36 59.23 3kgr h GLU 93 Cb 1.28 -0.22 0.00 0.00 -0.10 0.00 0.00 28.75 29.71 3kgr h GLU 93 CO 0.69 0.64 0.00 0.78 -1.16 0.00 0.00 179.01 179.95 3kgr h GLY 94 N 0.99 0.00 1.87 -3.84 0.00 -2.01 -2.40 103.07 97.68 3kgr h GLY 94 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.73 3kgr h GLY 94 CO -0.16 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.08 3kgr n ASN 95 N -2.81 0.00 -4.77 0.19 5.03 -0.48 -4.83 115.26 107.59 3kgr n ASN 95 Ca -0.02 0.34 -0.38 0.00 0.87 0.00 0.00 54.58 55.38 3kgr n ASN 95 Cb 0.06 -0.44 -0.00 0.00 -1.02 0.00 0.00 39.78 38.38 3kgr n ASN 95 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 3kgr s ALA 96 N -2.87 3.07 0.00 5.41 0.00 -0.91 -4.71 121.76 121.75 3kgr s ALA 96 Ca 0.14 1.09 0.00 0.00 0.00 0.00 0.00 51.96 53.19 3kgr s ALA 96 Cb 0.15 -3.44 0.00 0.00 0.00 0.00 0.00 23.12 19.83 3kgr s ALA 96 CO 0.40 -0.78 0.00 0.41 0.00 0.00 0.00 175.76 175.78 3kgr n GLY 97 N 0.59 0.91 3.75 0.00 0.00 -0.74 -4.86 105.19 104.85 3kgr n GLY 97 Ca 0.06 -2.08 -0.40 0.00 0.00 0.00 0.00 46.02 43.59 3kgr n GLY 97 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3kgr s PRO 98 N -1.06 4.77 0.02 1.61 0.02 -1.26 -1.12 135.00 137.98 3kgr s PRO 98 Ca 0.00 1.62 0.05 0.00 0.02 0.00 0.00 61.00 62.68 3kgr s PRO 98 Cb 0.00 -3.24 -0.02 0.00 0.02 0.00 0.00 34.50 31.26 3kgr s PRO 98 CO 0.00 0.40 -0.14 0.71 -0.33 0.00 0.00 177.00 177.64 3kgr s TYR 99 N -1.17 1.26 0.06 6.54 2.02 0.01 -1.41 117.35 124.65 3kgr s TYR 99 Ca 0.42 -0.30 -0.00 0.00 -0.37 0.00 0.00 57.07 56.82 3kgr s TYR 99 Cb -0.28 -0.77 -0.04 0.00 -0.40 0.00 0.00 41.96 40.46 3kgr s TYR 99 CO 0.36 0.01 -0.04 1.03 -1.57 0.00 0.00 175.55 175.34 3kgr s ARG 100 N -0.76 0.65 0.21 -0.62 0.52 -0.52 -1.48 118.95 116.94 3kgr s ARG 100 Ca 0.04 -1.24 0.09 0.00 -0.52 0.00 0.00 55.73 54.10 3kgr s ARG 100 Cb -0.07 0.13 -0.05 0.00 0.52 0.00 0.00 34.95 35.49 3kgr s ARG 100 CO 0.00 -0.09 -0.18 0.00 0.02 0.00 0.00 175.30 175.05 3kgr s ILE 102 N -2.41 0.10 0.11 0.00 2.07 -0.39 -0.70 121.20 119.98 3kgr s ILE 102 Ca 0.22 -0.79 0.07 0.00 -1.41 0.00 0.00 60.65 58.74 3kgr s ILE 102 Cb -0.04 -0.41 -0.04 0.00 0.13 0.00 0.00 42.46 42.11 3kgr s ILE 102 CO 0.09 -0.43 -0.18 -0.72 -1.91 0.00 0.00 174.94 171.79 3kgr s TYR 103 N -1.49 1.61 -0.24 3.50 -0.85 -1.26 -0.56 117.35 118.06 3kgr s TYR 103 Ca -0.15 -0.47 -0.07 0.00 -0.52 0.00 0.00 57.07 55.87 3kgr s TYR 103 Cb -0.08 -0.86 -0.03 0.00 0.38 0.00 0.00 41.96 41.37 3kgr s TYR 103 CO 0.00 0.19 0.07 -0.47 -1.52 0.00 0.00 175.55 173.82 3kgr s TYR 104 N -1.58 3.09 -0.19 -3.49 5.04 0.78 -0.68 117.35 120.32 3kgr s TYR 104 Ca 0.07 -0.39 -0.01 0.00 -2.44 0.00 0.00 57.07 54.31 3kgr s TYR 104 Cb -0.08 -2.22 0.05 0.00 0.35 0.00 0.00 41.96 40.06 3kgr s TYR 104 CO 0.04 -0.31 -0.03 0.21 -1.34 0.00 0.00 175.55 174.12 3kgr s LYS 105 N 1.49 1.27 -0.08 4.97 2.20 -0.31 -0.78 119.74 128.49 3kgr s LYS 105 Ca 0.06 -0.62 -0.37 0.00 -0.36 0.00 0.00 55.97 54.67 3kgr s LYS 105 Cb -0.15 -2.18 -0.18 0.00 -1.51 0.00 0.00 37.83 33.81 3kgr s LYS 105 CO 0.03 -0.53 1.05 -2.30 -0.36 0.00 0.00 175.35 173.25 3kgr n PRO 106 N 4.87 0.00 -0.51 4.03 -0.02 -1.26 -1.55 135.00 140.55 3kgr n PRO 106 Ca -0.11 0.00 0.07 0.00 -2.02 0.00 0.00 63.50 61.44 3kgr n PRO 106 Cb 0.47 -1.36 0.27 0.00 -0.02 0.00 0.00 33.50 32.85 3kgr n PRO 106 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 3kgr n PRO 107 N 1.75 3.02 -4.31 0.52 -0.04 -1.26 -5.10 135.00 129.57 3kgr n PRO 107 Ca 0.20 -2.90 -0.22 0.00 -0.04 0.00 0.00 63.50 60.54 3kgr n PRO 107 Cb 0.05 -1.89 -0.11 0.00 -0.04 0.00 0.00 33.50 31.51 3kgr n PRO 107 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 3kgr s LYS 108 N -2.86 1.21 0.27 0.54 1.02 -0.59 -5.14 119.74 114.19 3kgr s LYS 108 Ca 0.44 -1.33 -0.23 0.00 0.02 0.00 0.00 55.97 54.87 3kgr s LYS 108 Cb 0.35 -1.30 -0.09 0.00 -0.52 0.00 0.00 37.83 36.27 3kgr s LYS 108 CO 0.09 0.27 0.83 -1.58 -0.92 0.00 0.00 175.35 174.04 3kgr s TRP 109 N -1.85 3.67 1.05 3.18 0.52 -1.26 -1.17 118.94 123.09 3kgr s TRP 109 Ca 0.13 1.58 -0.17 0.00 0.02 0.00 0.00 56.10 57.65 3kgr s TRP 109 Cb -0.07 -2.76 0.23 0.00 -1.15 0.00 0.00 33.47 29.72 3kgr s TRP 109 CO 0.06 0.28 1.24 -1.54 0.02 0.00 0.00 176.95 177.00 3kgr s SER 110 N -1.63 2.34 0.58 2.95 1.04 0.14 -4.97 113.70 114.14 3kgr s SER 110 Ca 0.46 0.43 -0.17 0.00 0.48 0.00 0.00 55.95 57.15 3kgr s SER 110 Cb -0.18 -0.57 -0.04 0.00 0.10 0.00 0.00 66.02 65.33 3kgr s SER 110 CO 0.22 -3.23 1.08 -1.61 0.98 0.00 0.00 173.24 170.68 3kgr s GLU 111 N -5.69 3.30 0.53 4.02 2.02 -1.26 -4.71 118.70 116.91 3kgr s GLU 111 Ca 0.72 1.36 -0.21 0.00 0.02 0.00 0.00 54.97 56.87 3kgr s GLU 111 Cb -0.06 -2.02 -0.05 0.00 0.10 0.00 0.00 34.13 32.09 3kgr s GLU 111 CO 0.54 -0.85 1.20 -0.65 0.02 0.00 0.00 175.26 175.53 3kgr s GLN 112 N -3.75 3.33 0.99 1.61 -0.21 -1.26 -4.30 119.66 116.08 3kgr s GLN 112 Ca 0.67 1.84 -0.11 0.00 0.02 0.00 0.00 55.36 57.78 3kgr s GLN 112 Cb -0.19 -2.16 0.19 0.00 1.00 0.00 0.00 33.01 31.86 3kgr s GLN 112 CO 0.33 -0.92 1.10 -1.54 -2.12 0.00 0.00 175.29 172.14 3kgr s SER 113 N -1.44 2.33 0.72 5.90 1.04 0.12 -4.80 113.70 117.57 3kgr s SER 113 Ca 0.71 1.94 -0.16 0.00 0.48 0.00 0.00 55.95 58.92 3kgr s SER 113 Cb -0.30 -2.47 -0.02 0.00 0.10 0.00 0.00 66.02 63.32 3kgr s SER 113 CO 0.35 -3.43 0.70 0.47 0.98 0.00 0.00 173.24 172.31 3kgr n ASP 114 N -4.44 -0.54 -4.89 7.02 8.00 -1.26 -4.72 116.55 115.72 3kgr n ASP 114 Ca 0.09 0.62 -0.29 0.00 0.71 0.00 0.00 54.79 55.92 3kgr n ASP 114 Cb 0.53 -1.29 -0.02 0.00 -0.02 0.00 0.00 41.12 40.32 3kgr n ASP 114 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 3kgr s TYR 115 N -1.87 3.50 0.09 1.24 -0.85 -1.26 -4.69 117.35 113.51 3kgr s TYR 115 Ca 0.69 0.83 0.09 0.00 -0.52 0.00 0.00 57.07 58.16 3kgr s TYR 115 Cb -0.35 -2.28 -0.03 0.00 0.38 0.00 0.00 41.96 39.68 3kgr s TYR 115 CO 0.55 -0.05 -0.25 -0.48 -1.52 0.00 0.00 175.55 173.80 3kgr s LEU 116 N -4.00 2.26 -0.24 -3.49 0.05 -0.55 -4.95 118.68 107.76 3kgr s LEU 116 Ca 0.47 -0.67 -0.07 0.00 0.05 0.00 0.00 54.13 53.92 3kgr s LEU 116 Cb -0.10 -1.12 -0.03 0.00 -2.05 0.00 0.00 46.19 42.89 3kgr s LEU 116 CO 0.34 0.16 0.06 -1.61 -0.55 0.00 0.00 176.35 174.76 3kgr s GLU 117 N -1.73 3.65 0.14 1.48 2.02 -1.26 -0.81 118.70 122.20 3kgr s GLU 117 Ca 0.11 -0.48 -0.30 0.00 0.02 0.00 0.00 54.97 54.32 3kgr s GLU 117 Cb -0.10 -3.29 -0.07 0.00 0.10 0.00 0.00 34.13 30.78 3kgr s GLU 117 CO 0.04 -0.15 1.03 -1.17 0.02 0.00 0.00 175.26 175.03 3kgr s LEU 118 N 1.51 4.49 -0.12 1.80 2.96 -0.27 -4.83 118.68 124.22 3kgr s LEU 118 Ca 0.06 1.93 0.03 0.00 -0.22 0.00 0.00 54.13 55.93 3kgr s LEU 118 Cb -0.15 -3.60 0.01 0.00 0.50 0.00 0.00 46.19 42.95 3kgr s LEU 118 CO 0.03 -0.14 -0.22 -0.76 -1.32 0.00 0.00 176.35 173.94 3kgr s LEU 119 N -0.15 2.06 -0.36 -0.68 2.01 0.13 -1.79 118.68 119.89 3kgr s LEU 119 Ca 0.48 -0.57 -0.23 0.00 0.01 0.00 0.00 54.13 53.82 3kgr s LEU 119 Cb -0.26 -1.39 0.01 0.00 0.01 0.00 0.00 46.19 44.56 3kgr s LEU 119 CO 0.32 0.10 0.78 -0.69 1.01 0.00 0.00 176.35 177.87 3kgr s VAL 120 N 0.68 4.73 -2.06 -1.59 1.01 -1.26 -0.41 120.40 121.50 3kgr s VAL 120 Ca -0.11 0.87 0.31 0.00 0.00 0.00 0.00 61.98 63.06 3kgr s VAL 120 Cb -0.16 -4.21 0.86 0.00 0.00 0.00 0.00 36.38 32.87 3kgr s VAL 120 CO 0.02 -0.44 2.17 1.17 0.00 0.00 0.00 175.10 178.02