#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 4.45 0.37 -2.12 1.02 -1.26 -5.00 118.68 116.14 3kgr s LEU 26 Ca 0.00 2.10 -0.28 0.00 0.02 0.00 0.00 54.13 55.97 3kgr s LEU 26 Cb 0.00 -3.60 -0.11 0.00 0.02 0.00 0.00 46.19 42.50 3kgr s LEU 26 CO 0.00 -0.31 1.43 -2.65 0.02 0.00 0.00 176.35 174.84 3kgr n PRO 27 N 2.76 2.51 -1.95 1.29 -0.02 -1.26 -4.74 135.00 133.60 3kgr n PRO 27 Ca 0.04 0.88 -0.42 0.00 -2.02 0.00 0.00 63.50 61.99 3kgr n PRO 27 Cb 0.46 -2.57 -0.03 0.00 -0.02 0.00 0.00 33.50 31.34 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 -2.05 4.22 0.76 -0.52 3.52 -1.26 -4.80 118.95 118.82 3kgr s ARG 28 Ca 0.54 2.36 -0.11 0.00 -0.13 0.00 0.00 55.73 58.39 3kgr s ARG 28 Cb -0.50 -3.13 0.05 0.00 -1.56 0.00 0.00 34.95 29.82 3kgr s ARG 28 CO 0.63 -0.54 1.09 -1.25 -0.81 0.00 0.00 175.30 174.42 3kgr s PRO 29 N 0.44 2.31 0.13 5.12 0.04 -1.26 -4.93 135.00 136.86 3kgr s PRO 29 Ca 0.66 1.18 0.08 0.00 0.04 0.00 0.00 61.00 62.96 3kgr s PRO 29 Cb -0.43 -1.90 -0.04 0.00 0.04 0.00 0.00 34.50 32.16 3kgr s PRO 29 CO 0.37 -1.60 -0.11 -1.54 0.04 0.00 0.00 177.00 174.16 3kgr s SER 30 N -3.33 4.26 -0.04 6.66 1.04 -0.27 -4.20 113.70 117.82 3kgr s SER 30 Ca 0.62 -0.48 0.06 0.00 0.48 0.00 0.00 55.95 56.62 3kgr s SER 30 Cb -0.17 -0.75 -0.01 0.00 0.10 0.00 0.00 66.02 65.19 3kgr s SER 30 CO 0.55 0.15 -0.23 -0.51 0.98 0.00 0.00 173.24 174.18 3kgr s ILE 31 N -1.37 1.86 0.07 -1.02 2.07 -1.26 -1.13 121.20 120.41 3kgr s ILE 31 Ca 0.22 -0.97 -0.00 0.00 -1.41 0.00 0.00 60.65 58.48 3kgr s ILE 31 Cb -0.10 -1.56 -0.04 0.00 0.13 0.00 0.00 42.46 40.88 3kgr s ILE 31 CO 0.14 0.52 -0.03 -0.94 -1.91 0.00 0.00 174.94 172.71 3kgr s SER 32 N -0.26 0.64 0.04 4.50 1.04 -0.60 -4.96 113.70 114.09 3kgr s SER 32 Ca 0.01 -1.01 0.09 0.00 0.48 0.00 0.00 55.95 55.51 3kgr s SER 32 Cb -0.12 0.18 -0.03 0.00 0.10 0.00 0.00 66.02 66.16 3kgr s SER 32 CO 0.02 -0.57 -0.25 0.00 0.98 0.00 0.00 173.24 173.42 3kgr s ALA 33 N -3.86 2.09 -0.06 5.32 0.00 -1.26 -0.44 121.76 123.56 3kgr s ALA 33 Ca 0.09 -1.19 0.02 0.00 0.00 0.00 0.00 51.96 50.88 3kgr s ALA 33 Cb 0.07 -0.44 0.01 0.00 0.00 0.00 0.00 23.12 22.77 3kgr s ALA 33 CO -0.08 0.49 -0.12 -1.21 0.00 0.00 0.00 175.76 174.84 3kgr s GLU 34 N -1.17 1.62 0.29 0.00 2.02 -0.02 -3.75 118.70 117.68 3kgr s GLU 34 Ca 0.10 -0.41 0.15 0.00 0.02 0.00 0.00 54.97 54.84 3kgr s GLU 34 Cb -0.10 -1.36 0.23 0.00 0.10 0.00 0.00 34.13 33.01 3kgr s GLU 34 CO 0.02 0.05 1.52 -1.00 0.02 0.00 0.00 175.26 175.86 3kgr h PRO 35 N 6.88 0.00 0.00 0.39 0.13 -1.87 0.14 132.00 137.67 3kgr h PRO 35 Ca -0.31 0.00 0.05 0.00 -0.87 0.00 0.00 66.00 64.87 3kgr h PRO 35 Cb 1.18 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.31 3kgr h PRO 35 CO 0.48 0.52 0.28 0.41 -0.23 0.00 0.00 178.00 179.45 3kgr n GLY 36 N 0.93 1.07 0.09 1.56 0.00 -1.25 -5.02 105.19 102.57 3kgr n GLY 36 Ca 0.01 -1.09 0.14 0.00 0.00 0.00 0.00 46.02 45.08 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 -0.39 0.00 -3.80 2.61 -2.24 -1.26 -4.64 114.28 104.55 3kgr n THR 37 Ca -0.03 -0.05 -0.37 0.00 -2.27 0.00 0.00 64.05 61.34 3kgr n THR 37 Cb 0.34 -0.06 -0.13 0.00 -2.10 0.00 0.00 70.33 68.39 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 -2.66 3.51 -0.06 2.28 1.01 -1.26 0.11 120.40 123.34 3kgr s VAL 38 Ca 0.23 -1.21 0.02 0.00 0.00 0.00 0.00 61.98 61.02 3kgr s VAL 38 Cb 0.19 -3.00 0.01 0.00 0.00 0.00 0.00 36.38 33.59 3kgr s VAL 38 CO 0.53 -0.15 -0.11 -0.63 0.00 0.00 0.00 175.10 174.73 3kgr s ILE 39 N 1.35 1.06 0.00 2.22 -1.09 -0.19 -4.77 121.20 119.78 3kgr s ILE 39 Ca -0.03 -0.45 -0.30 0.00 -2.23 0.00 0.00 60.65 57.64 3kgr s ILE 39 Cb -0.20 -0.97 -0.06 0.00 -1.58 0.00 0.00 42.46 39.66 3kgr s ILE 39 CO 0.02 0.33 1.45 -2.84 -1.23 0.00 0.00 174.94 172.66 3kgr s PRO 40 N 0.59 4.26 -0.46 2.79 0.02 -1.13 -1.37 135.00 139.70 3kgr s PRO 40 Ca -0.12 2.02 -0.42 0.00 0.02 0.00 0.00 61.00 62.50 3kgr s PRO 40 Cb -0.15 -3.60 -0.18 0.00 0.02 0.00 0.00 34.50 30.59 3kgr s PRO 40 CO 0.03 -0.61 1.70 -0.11 -0.33 0.00 0.00 177.00 177.67 3kgr n LEU 41 N 5.52 0.91 0.00 -5.54 -0.00 -1.26 -0.69 117.00 115.94 3kgr n LEU 41 Ca 0.14 0.87 0.00 0.00 -0.00 0.00 0.00 56.01 57.01 3kgr n LEU 41 Cb 0.43 -0.81 0.00 0.00 -0.00 0.00 0.00 43.42 43.04 3kgr n LEU 41 CO 0.59 -0.74 0.00 0.61 -0.00 0.00 0.00 177.39 177.85 3kgr n GLY 42 N 5.18 0.47 2.47 -3.96 0.00 0.54 -4.94 105.19 104.95 3kgr n GLY 42 Ca 0.39 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.26 3kgr n GLY 42 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kgr n SER 43 N 0.00 0.87 -4.64 1.61 7.64 0.14 -4.24 113.62 115.00 3kgr n SER 43 Ca 0.00 -1.73 -0.34 0.00 1.01 0.00 0.00 58.87 57.81 3kgr n SER 43 Cb 0.00 -0.41 -0.10 0.00 -1.01 0.00 0.00 64.21 62.69 3kgr n SER 43 CO 0.00 0.00 0.00 -1.38 -3.01 0.00 0.00 175.04 170.65 3kgr s HIS 44 N -1.87 3.04 0.07 1.43 -3.43 -1.14 0.34 115.29 113.73 3kgr s HIS 44 Ca 0.42 0.09 0.07 0.00 -0.80 0.00 0.00 55.06 54.84 3kgr s HIS 44 Cb -0.02 -1.71 -0.03 0.00 -1.43 0.00 0.00 32.58 29.38 3kgr s HIS 44 CO 0.28 0.41 -0.19 0.54 -2.00 0.00 0.00 174.74 173.78 3kgr s VAL 45 N -0.92 1.53 -0.20 -5.38 0.11 -0.63 -4.64 120.40 110.26 3kgr s VAL 45 Ca 0.15 -1.30 0.01 0.00 -2.93 0.00 0.00 61.98 57.91 3kgr s VAL 45 Cb -0.11 -1.37 0.03 0.00 -1.53 0.00 0.00 36.38 33.40 3kgr s VAL 45 CO 0.05 0.02 -0.18 -0.89 -3.33 0.00 0.00 175.10 170.77 3kgr s THR 46 N -0.99 2.09 -0.03 5.04 2.01 0.50 0.16 115.64 124.42 3kgr s THR 46 Ca 0.05 -1.10 -0.22 0.00 0.31 0.00 0.00 61.69 60.73 3kgr s THR 46 Cb -0.09 -1.96 -0.05 0.00 0.01 0.00 0.00 72.50 70.41 3kgr s THR 46 CO 0.03 0.41 0.64 -0.36 -0.69 0.00 0.00 174.62 174.65 3kgr s PHE 47 N 1.25 3.63 -0.25 4.92 0.08 0.23 -0.84 117.98 127.00 3kgr s PHE 47 Ca 0.02 1.22 -0.03 0.00 0.12 0.00 0.00 56.93 58.26 3kgr s PHE 47 Cb -0.15 -2.71 0.02 0.00 -0.57 0.00 0.00 43.02 39.62 3kgr s PHE 47 CO -0.11 0.22 -0.04 0.08 -0.10 0.00 0.00 175.22 175.27 3kgr s VAL 48 N 0.30 3.11 -0.21 -0.44 1.01 0.42 -0.32 120.40 124.27 3kgr s VAL 48 Ca 0.34 -0.88 -0.10 0.00 0.00 0.00 0.00 61.98 61.34 3kgr s VAL 48 Cb -0.18 -2.55 -0.05 0.00 0.00 0.00 0.00 36.38 33.60 3kgr s VAL 48 CO 0.18 0.23 0.14 0.00 0.00 0.00 0.00 175.10 175.64 3kgr s ARG 50 N 0.53 1.98 0.00 0.00 0.52 -0.28 -1.88 118.95 119.82 3kgr s ARG 50 Ca 0.08 -1.00 0.00 0.00 -0.52 0.00 0.00 55.73 54.28 3kgr s ARG 50 Cb -0.12 -2.02 0.00 0.00 0.52 0.00 0.00 34.95 33.33 3kgr s ARG 50 CO -0.00 0.54 0.00 0.41 0.02 0.00 0.00 175.30 176.27 3kgr n GLY 51 N 2.14 3.72 3.83 -3.53 0.00 -0.24 -1.11 105.19 110.00 3kgr n GLY 51 Ca -0.16 -1.09 -0.29 0.00 0.00 0.00 0.00 46.02 44.48 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 0.41 1.42 0.54 1.61 0.05 -1.26 -1.63 135.00 136.14 3kgr s PRO 52 Ca 0.00 0.23 -0.22 0.00 0.05 0.00 0.00 61.00 61.06 3kgr s PRO 52 Cb 0.00 -1.88 -0.05 0.00 0.05 0.00 0.00 34.50 32.62 3kgr s PRO 52 CO 0.00 -1.99 1.37 1.55 0.05 0.00 0.00 177.00 177.97 3kgr n VAL 53 N -3.61 3.75 -0.25 -0.36 3.14 -1.26 -3.00 118.33 116.73 3kgr n VAL 53 Ca 0.07 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.95 3kgr n VAL 53 Cb 0.60 -1.68 0.00 0.00 -1.06 0.00 0.00 33.84 31.70 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 0.74 0.82 3.74 7.55 0.00 -1.26 -4.91 105.19 111.88 3kgr n GLY 54 Ca 0.10 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.10 2.87 -0.18 1.61 1.01 -1.25 -4.71 120.40 117.65 3kgr s VAL 55 Ca 0.00 0.74 -0.23 0.00 0.00 0.00 0.00 61.98 62.49 3kgr s VAL 55 Cb 0.00 -3.47 -0.20 0.00 0.00 0.00 0.00 36.38 32.71 3kgr s VAL 55 CO 0.00 0.12 0.35 -0.61 0.00 0.00 0.00 175.10 174.97 3kgr h GLN 56 N 4.99 0.00 -4.47 2.72 4.15 -0.97 -3.47 115.11 118.07 3kgr h GLN 56 Ca -0.46 0.00 -0.47 0.00 0.77 0.00 0.00 58.65 58.50 3kgr h GLN 56 Cb 1.22 0.00 -0.33 0.00 0.21 0.00 0.00 27.48 28.58 3kgr h GLN 56 CO 0.76 0.92 -0.80 0.99 -1.93 0.00 0.00 178.83 178.77 3kgr s THR 57 N -2.29 0.91 -0.15 2.39 2.01 -1.01 -4.35 115.64 113.15 3kgr s THR 57 Ca -0.24 -0.37 -0.06 0.00 0.31 0.00 0.00 61.69 61.33 3kgr s THR 57 Cb 0.03 -0.84 -0.04 0.00 0.01 0.00 0.00 72.50 71.66 3kgr s THR 57 CO 0.58 0.30 0.06 -0.36 -0.69 0.00 0.00 174.62 174.51 3kgr s PHE 58 N 0.56 3.29 -0.16 4.92 0.08 -0.67 0.50 117.98 126.50 3kgr s PHE 58 Ca -0.10 0.18 0.01 0.00 0.12 0.00 0.00 56.93 57.14 3kgr s PHE 58 Cb -0.13 -1.98 0.01 0.00 -0.57 0.00 0.00 43.02 40.35 3kgr s PHE 58 CO 0.02 0.34 -0.19 0.50 -0.10 0.00 0.00 175.22 175.79 3kgr s ARG 59 N -0.21 3.05 -0.11 0.44 3.52 0.46 -1.54 118.95 124.57 3kgr s ARG 59 Ca 0.08 -0.82 -0.18 0.00 -0.13 0.00 0.00 55.73 54.68 3kgr s ARG 59 Cb -0.12 -2.54 -0.04 0.00 -1.56 0.00 0.00 34.95 30.69 3kgr s ARG 59 CO 0.01 -0.09 0.47 -1.17 -0.81 0.00 0.00 175.30 173.71 3kgr s LEU 60 N 1.03 4.29 -0.27 -0.88 2.96 -0.13 -1.53 118.68 124.15 3kgr s LEU 60 Ca -0.02 0.81 -0.05 0.00 -0.22 0.00 0.00 54.13 54.65 3kgr s LEU 60 Cb -0.14 -2.67 0.00 0.00 0.50 0.00 0.00 46.19 43.87 3kgr s LEU 60 CO -0.06 0.02 0.03 -1.61 -1.32 0.00 0.00 176.35 173.42 3kgr s GLU 61 N 0.51 3.19 -0.84 1.98 2.02 0.13 -1.59 118.70 124.10 3kgr s GLU 61 Ca 0.25 -0.77 -0.22 0.00 0.02 0.00 0.00 54.97 54.25 3kgr s GLU 61 Cb -0.15 -3.23 0.09 0.00 0.10 0.00 0.00 34.13 30.93 3kgr s GLU 61 CO 0.10 -0.35 1.15 1.03 0.02 0.00 0.00 175.26 177.21 3kgr s ARG 62 N 1.49 3.40 0.37 1.61 0.52 -0.57 -1.61 118.95 124.16 3kgr s ARG 62 Ca 0.03 -1.20 0.20 0.00 -0.52 0.00 0.00 55.73 54.24 3kgr s ARG 62 Cb -0.16 -4.72 0.47 0.00 0.52 0.00 0.00 34.95 31.06 3kgr s ARG 62 CO 0.00 -1.91 1.63 0.93 0.02 0.00 0.00 175.30 175.98 3kgr h GLU 63 N 9.37 0.00 -0.23 3.54 4.39 -1.54 -0.65 114.58 129.45 3kgr h GLU 63 Ca -0.02 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.63 3kgr h GLU 63 Cb 1.04 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.68 3kgr h GLU 63 CO 1.21 0.31 -0.08 0.66 -1.16 0.00 0.00 179.01 179.95 3kgr h SER 64 N 0.00 0.47 -0.40 1.42 4.64 -1.92 -3.23 113.55 114.53 3kgr h SER 64 Ca -0.00 -0.38 0.00 0.00 -0.47 0.00 0.00 61.79 60.93 3kgr h SER 64 Cb 1.06 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.02 3kgr h SER 64 CO 0.04 0.75 0.00 0.54 -0.87 0.00 0.00 176.83 177.29 3kgr n ARG 65 N -4.55 3.03 -4.07 4.77 1.74 -1.22 -5.00 116.66 111.35 3kgr n ARG 65 Ca -0.04 -2.43 -0.41 0.00 -0.77 0.00 0.00 57.85 54.20 3kgr n ARG 65 Cb 0.31 -1.53 -0.00 0.00 -1.02 0.00 0.00 32.46 30.21 3kgr n ARG 65 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 3kgr n SER 66 N 0.45 -3.12 -4.63 0.55 7.64 -0.28 -5.00 113.62 109.23 3kgr n SER 66 Ca 0.17 -1.25 -0.31 0.00 1.01 0.00 0.00 58.87 58.49 3kgr n SER 66 Cb 0.63 -1.93 -0.08 0.00 -1.01 0.00 0.00 64.21 61.82 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 -3.71 1.15 0.31 0.44 -4.23 -1.02 -5.01 115.64 103.58 3kgr s THR 67 Ca 0.38 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.74 3kgr s THR 67 Cb -0.20 -2.29 0.02 0.00 1.34 0.00 0.00 72.50 71.38 3kgr s THR 67 CO 0.96 0.00 0.64 -0.72 -0.54 0.00 0.00 174.62 174.96 3kgr s TYR 68 N -2.93 0.23 -0.06 3.99 -0.85 -1.26 -1.51 117.35 114.96 3kgr s TYR 68 Ca 0.12 -0.69 0.01 0.00 -0.52 0.00 0.00 57.07 55.99 3kgr s TYR 68 Cb 0.03 0.49 0.02 0.00 0.38 0.00 0.00 41.96 42.88 3kgr s TYR 68 CO 0.07 -1.25 -0.06 -0.80 -1.52 0.00 0.00 175.55 171.98 3kgr s ASN 69 N -3.04 1.44 0.00 -0.18 -0.87 -0.62 -4.99 114.94 106.69 3kgr s ASN 69 Ca 0.18 -0.19 0.00 0.00 -1.57 0.00 0.00 52.86 51.28 3kgr s ASN 69 Cb -0.04 -0.61 -0.04 0.00 -0.02 0.00 0.00 41.25 40.55 3kgr s ASN 69 CO 0.11 -0.06 0.07 -1.81 -2.57 0.00 0.00 177.10 172.83 3kgr s ASP 70 N 1.11 5.56 -0.09 -1.22 1.01 -1.26 -0.95 116.67 120.82 3kgr s ASP 70 Ca -0.07 0.11 -0.07 0.00 0.71 0.00 0.00 52.55 53.22 3kgr s ASP 70 Cb -0.14 -1.56 0.03 0.00 1.01 0.00 0.00 42.92 42.25 3kgr s ASP 70 CO -0.01 0.27 0.23 0.28 0.21 0.00 0.00 175.17 176.15 3kgr s THR 71 N -1.19 -0.01 -2.59 -1.27 -1.32 -0.59 -5.00 115.64 103.67 3kgr s THR 71 Ca 0.23 0.05 0.23 0.00 -1.21 0.00 0.00 61.69 60.99 3kgr s THR 71 Cb -0.12 -0.34 0.38 0.00 -1.51 0.00 0.00 72.50 70.91 3kgr s THR 71 CO 0.14 0.02 1.41 -0.62 -2.21 0.00 0.00 174.62 173.36 3kgr n GLU 72 N 3.40 2.30 -2.48 7.08 4.71 -1.26 -1.68 120.64 132.71 3kgr n GLU 72 Ca -0.17 -1.94 -0.41 0.00 -0.01 0.00 0.00 57.16 54.63 3kgr n GLU 72 Cb 0.56 -1.48 -0.01 0.00 -1.01 0.00 0.00 31.44 29.51 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 1.21 4.66 -4.71 1.62 2.03 -1.26 -4.92 116.55 115.19 3kgr n ASP 73 Ca 0.17 -2.89 -0.35 0.00 0.52 0.00 0.00 54.79 52.24 3kgr n ASP 73 Cb 0.55 -1.74 -0.09 0.00 -0.72 0.00 0.00 41.12 39.12 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 5.05 4.50 0.17 5.18 1.01 -1.26 -4.62 120.40 130.43 3kgr s VAL 74 Ca 0.56 -0.17 -0.03 0.00 0.00 0.00 0.00 61.98 62.33 3kgr s VAL 74 Cb 0.04 -2.91 -0.03 0.00 0.00 0.00 0.00 36.38 33.47 3kgr s VAL 74 CO 0.08 0.60 0.15 -0.94 0.00 0.00 0.00 175.10 175.00 3kgr s SER 75 N -0.83 0.18 -0.08 3.32 1.04 -0.84 -4.95 113.70 111.53 3kgr s SER 75 Ca 0.13 -1.18 -0.03 0.00 0.48 0.00 0.00 55.95 55.35 3kgr s SER 75 Cb -0.12 0.37 -0.04 0.00 0.10 0.00 0.00 66.02 66.34 3kgr s SER 75 CO 0.02 -0.83 0.04 -1.10 0.98 0.00 0.00 173.24 172.36 3kgr s GLN 76 N -4.07 3.08 -0.00 4.02 -0.21 -1.26 -0.50 119.66 120.72 3kgr s GLN 76 Ca 0.28 -0.36 0.22 0.00 0.02 0.00 0.00 55.36 55.51 3kgr s GLN 76 Cb 0.06 -2.88 -0.23 0.00 1.00 0.00 0.00 33.01 30.96 3kgr s GLN 76 CO 0.05 0.71 0.76 0.00 -2.12 0.00 0.00 175.29 174.69 3kgr n ALA 77 N 1.98 3.76 -3.83 6.09 0.00 -1.25 -5.00 120.51 122.26 3kgr n ALA 77 Ca -0.18 -0.53 -0.06 0.00 0.00 0.00 0.00 53.44 52.66 3kgr n ALA 77 Cb 0.54 -0.80 -0.01 0.00 0.00 0.00 0.00 19.45 19.18 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 -3.76 -0.19 0.57 0.00 1.04 -1.26 -5.04 113.70 105.06 3kgr s SER 78 Ca 0.01 -0.63 0.35 0.00 0.48 0.00 0.00 55.95 56.16 3kgr s SER 78 Cb 0.15 0.67 1.58 0.00 0.10 0.00 0.00 66.02 68.52 3kgr s SER 78 CO 0.87 -1.26 2.07 -0.65 0.98 0.00 0.00 173.24 175.25 3kgr h PRO 79 N 2.00 0.00 -0.28 4.02 0.11 -2.04 -2.79 132.00 133.03 3kgr h PRO 79 Ca -0.23 0.00 -0.17 0.00 0.11 0.00 0.00 66.00 65.71 3kgr h PRO 79 Cb 1.24 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.24 3kgr h PRO 79 CO 0.27 0.03 -0.36 -1.13 -0.21 0.00 0.00 178.00 176.60 3kgr n SER 80 N -3.15 2.66 -3.73 -2.05 3.41 -1.26 -4.73 113.62 104.77 3kgr n SER 80 Ca -0.00 -3.84 -0.13 0.00 -0.26 0.00 0.00 58.87 54.63 3kgr n SER 80 Cb 0.26 -0.55 -0.10 0.00 -0.26 0.00 0.00 64.21 63.56 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 -3.32 0.53 0.15 4.33 -6.30 -1.05 -4.25 118.70 108.79 3kgr s GLU 81 Ca 0.43 0.48 0.03 0.00 -2.50 0.00 0.00 54.97 53.42 3kgr s GLU 81 Cb 0.39 0.26 -0.05 0.00 0.00 0.00 0.00 34.13 34.74 3kgr s GLU 81 CO -0.03 -0.08 -0.06 -1.54 0.02 0.00 0.00 175.26 173.57 3kgr s SER 82 N -0.01 1.55 0.16 -1.70 1.04 -0.65 -3.80 113.70 110.30 3kgr s SER 82 Ca -0.02 -1.07 -0.17 0.00 0.48 0.00 0.00 55.95 55.17 3kgr s SER 82 Cb -0.03 0.04 0.03 0.00 0.10 0.00 0.00 66.02 66.16 3kgr s SER 82 CO 0.01 -0.43 0.47 -1.83 0.98 0.00 0.00 173.24 172.45 3kgr s GLU 83 N -3.81 1.24 0.04 4.02 -1.05 0.35 -1.08 118.70 118.41 3kgr s GLU 83 Ca 0.19 -0.78 -0.03 0.00 -0.15 0.00 0.00 54.97 54.20 3kgr s GLU 83 Cb 0.04 0.50 -0.02 0.00 -0.44 0.00 0.00 34.13 34.21 3kgr s GLU 83 CO 0.01 -0.51 0.03 0.00 0.95 0.00 0.00 175.26 175.74 3kgr s ALA 84 N -3.84 0.18 0.09 -0.84 0.00 -0.79 -1.99 121.76 114.57 3kgr s ALA 84 Ca 0.06 -0.82 0.10 0.00 0.00 0.00 0.00 51.96 51.30 3kgr s ALA 84 Cb 0.00 0.26 -0.03 0.00 0.00 0.00 0.00 23.12 23.35 3kgr s ALA 84 CO -0.07 -0.32 -0.26 1.03 0.00 0.00 0.00 175.76 176.14 3kgr s ARG 85 N -3.00 1.53 -0.11 0.00 0.52 -1.26 -1.26 118.95 115.36 3kgr s ARG 85 Ca -0.02 -1.20 -0.01 0.00 -0.52 0.00 0.00 55.73 53.98 3kgr s ARG 85 Cb 0.01 -1.85 0.03 0.00 0.52 0.00 0.00 34.95 33.66 3kgr s ARG 85 CO -0.07 0.46 -0.04 -0.06 0.02 0.00 0.00 175.30 175.61 3kgr s PHE 86 N -0.95 1.23 -0.14 -0.53 0.08 0.56 -4.96 117.98 113.27 3kgr s PHE 86 Ca 0.12 -0.61 -0.05 0.00 0.12 0.00 0.00 56.93 56.51 3kgr s PHE 86 Cb -0.10 -1.09 -0.04 0.00 -0.57 0.00 0.00 43.02 41.22 3kgr s PHE 86 CO 0.04 -0.47 0.03 0.50 -0.10 0.00 0.00 175.22 175.22 3kgr s ARG 87 N 1.79 3.54 -0.36 0.44 3.52 -1.26 0.76 118.95 127.38 3kgr s ARG 87 Ca 0.04 -0.37 -0.06 0.00 -0.13 0.00 0.00 55.73 55.22 3kgr s ARG 87 Cb -0.13 -3.02 0.06 0.00 -1.56 0.00 0.00 34.95 30.30 3kgr s ARG 87 CO -0.07 0.47 0.14 0.42 -0.81 0.00 0.00 175.30 175.45 3kgr s ILE 88 N -0.22 3.67 0.05 4.11 1.01 0.12 -5.00 121.20 124.95 3kgr s ILE 88 Ca 0.07 -1.39 -0.26 0.00 0.00 0.00 0.00 60.65 59.07 3kgr s ILE 88 Cb -0.12 -3.20 -0.13 0.00 0.01 0.00 0.00 42.46 39.02 3kgr s ILE 88 CO 0.02 -0.33 1.39 0.44 0.00 0.00 0.00 174.94 176.46 3kgr h ASP 89 N 8.20 -0.87 -3.75 3.58 3.32 -1.85 -1.67 116.42 123.37 3kgr h ASP 89 Ca -0.21 0.05 -0.67 0.00 0.02 0.00 0.00 57.03 56.22 3kgr h ASP 89 Cb 1.07 0.25 -0.36 0.00 0.22 0.00 0.00 39.33 40.52 3kgr h ASP 89 CO 0.64 -0.53 -0.79 -0.55 -1.72 0.00 0.00 179.24 176.30 3kgr s SER 90 N -3.50 4.37 0.10 6.45 0.15 -1.25 -2.90 113.70 117.11 3kgr s SER 90 Ca -0.13 -1.27 -0.31 0.00 0.70 0.00 0.00 55.95 54.94 3kgr s SER 90 Cb 0.02 -1.57 -0.07 0.00 -1.71 0.00 0.00 66.02 62.68 3kgr s SER 90 CO 0.41 -0.18 1.33 0.68 1.20 0.00 0.00 173.24 176.69 3kgr s VAL 91 N 1.16 3.55 0.44 4.45 -7.23 0.15 -4.81 120.40 118.10 3kgr s VAL 91 Ca -0.06 1.11 0.08 0.00 -1.81 0.00 0.00 61.98 61.29 3kgr s VAL 91 Cb -0.19 -3.71 -0.01 0.00 0.56 0.00 0.00 36.38 33.03 3kgr s VAL 91 CO -0.05 0.08 0.41 -0.94 -0.31 0.00 0.00 175.10 174.29 3kgr s SER 92 N 1.11 5.03 0.43 4.85 1.04 -1.26 -0.34 113.70 124.56 3kgr s SER 92 Ca 0.63 -0.79 0.19 0.00 0.48 0.00 0.00 55.95 56.45 3kgr s SER 92 Cb -0.34 -0.43 0.99 0.00 0.10 0.00 0.00 66.02 66.33 3kgr s SER 92 CO 0.30 -0.74 1.91 -0.08 0.98 0.00 0.00 173.24 175.61 3kgr h GLU 93 N 0.94 0.00 0.00 4.02 4.57 -1.96 -0.50 114.58 121.65 3kgr h GLU 93 Ca -0.40 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.78 3kgr h GLU 93 Cb 1.27 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.86 3kgr h GLU 93 CO 0.56 0.27 0.00 0.41 -1.18 0.00 0.00 179.01 179.07 3kgr n GLY 94 N -0.47 -1.08 0.11 1.92 0.00 -1.26 -2.62 105.19 101.79 3kgr n GLY 94 Ca -0.02 0.07 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 3kgr n GLY 94 CO 0.00 0.00 0.00 3.43 0.00 0.00 0.00 173.32 176.75 3kgr h ASN 95 N 0.00 0.31 -3.99 1.61 -0.26 -1.47 -3.46 115.58 108.32 3kgr h ASN 95 Ca 0.00 -0.30 -0.54 0.00 -0.56 0.00 0.00 56.30 54.90 3kgr h ASN 95 Cb 0.25 -0.10 0.12 0.00 -1.06 0.00 0.00 38.32 37.53 3kgr h ASN 95 CO 0.00 1.18 0.72 0.00 -1.06 0.00 0.00 177.43 178.26 3kgr s ALA 96 N -2.90 3.29 0.00 -0.83 0.00 -1.08 -4.86 121.76 115.39 3kgr s ALA 96 Ca -0.03 1.50 0.00 0.00 0.00 0.00 0.00 51.96 53.43 3kgr s ALA 96 Cb 0.09 -3.60 0.00 0.00 0.00 0.00 0.00 23.12 19.61 3kgr s ALA 96 CO 0.85 -1.19 0.00 0.41 0.00 0.00 0.00 175.76 175.83 3kgr n GLY 97 N 0.55 0.58 3.73 0.00 0.00 -0.68 -4.96 105.19 104.42 3kgr n GLY 97 Ca 0.05 -1.81 -0.41 0.00 0.00 0.00 0.00 46.02 43.84 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 -1.82 4.48 0.02 1.61 0.02 -1.26 -0.68 135.00 137.37 3kgr s PRO 98 Ca 0.00 1.84 0.04 0.00 0.02 0.00 0.00 61.00 62.89 3kgr s PRO 98 Cb 0.00 -3.28 -0.02 0.00 0.02 0.00 0.00 34.50 31.23 3kgr s PRO 98 CO 0.00 -0.14 -0.11 0.71 -0.33 0.00 0.00 177.00 177.14 3kgr s TYR 99 N 0.31 0.95 0.25 6.54 1.51 0.10 -1.54 117.35 125.47 3kgr s TYR 99 Ca 0.55 -0.30 0.01 0.00 -1.01 0.00 0.00 57.07 56.32 3kgr s TYR 99 Cb -0.32 -0.58 -0.05 0.00 -0.11 0.00 0.00 41.96 40.91 3kgr s TYR 99 CO 0.34 -0.00 0.12 1.03 -1.11 0.00 0.00 175.55 175.93 3kgr s ARG 100 N -0.85 1.39 0.11 -0.62 0.52 -0.64 -1.17 118.95 117.70 3kgr s ARG 100 Ca 0.00 -1.76 0.02 0.00 -0.52 0.00 0.00 55.73 53.48 3kgr s ARG 100 Cb -0.06 -0.07 -0.04 0.00 0.52 0.00 0.00 34.95 35.29 3kgr s ARG 100 CO 0.00 -0.36 -0.07 0.00 0.02 0.00 0.00 175.30 174.90 3kgr s ILE 102 N -3.57 0.08 0.17 0.00 2.07 -0.58 -1.31 121.20 118.07 3kgr s ILE 102 Ca 0.13 -0.65 0.07 0.00 -1.41 0.00 0.00 60.65 58.78 3kgr s ILE 102 Cb 0.05 -0.56 -0.04 0.00 0.13 0.00 0.00 42.46 42.04 3kgr s ILE 102 CO -0.04 -0.36 -0.13 -0.72 -1.91 0.00 0.00 174.94 171.78 3kgr s TYR 103 N -1.53 1.55 -0.27 3.50 1.13 -1.26 -0.40 117.35 120.07 3kgr s TYR 103 Ca -0.13 -0.61 -0.05 0.00 -1.41 0.00 0.00 57.07 54.86 3kgr s TYR 103 Cb -0.06 -0.75 0.01 0.00 -1.10 0.00 0.00 41.96 40.06 3kgr s TYR 103 CO 0.02 0.25 0.03 -0.47 -2.51 0.00 0.00 175.55 172.86 3kgr s TYR 104 N -2.89 3.09 -0.30 -3.49 5.04 0.18 -0.26 117.35 118.73 3kgr s TYR 104 Ca 0.18 -1.05 0.02 0.00 -2.44 0.00 0.00 57.07 53.78 3kgr s TYR 104 Cb -0.01 -2.18 0.09 0.00 0.35 0.00 0.00 41.96 40.21 3kgr s TYR 104 CO 0.05 -0.59 0.03 0.21 -1.34 0.00 0.00 175.55 173.91 3kgr s LYS 105 N 1.47 1.31 0.03 4.97 2.20 -0.65 -0.19 119.74 128.88 3kgr s LYS 105 Ca 0.03 -1.36 -0.30 0.00 -0.36 0.00 0.00 55.97 53.98 3kgr s LYS 105 Cb -0.16 -2.65 -0.15 0.00 -1.51 0.00 0.00 37.83 33.35 3kgr s LYS 105 CO -0.00 -0.84 0.77 -2.30 -0.36 0.00 0.00 175.35 172.61 3kgr n PRO 106 N 4.56 0.00 0.00 4.03 -0.02 -1.26 -2.14 135.00 140.16 3kgr n PRO 106 Ca -0.03 0.00 0.14 0.00 -2.02 0.00 0.00 63.50 61.59 3kgr n PRO 106 Cb 0.43 -1.11 0.45 0.00 -0.02 0.00 0.00 33.50 33.24 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 1.11 1.52 -4.42 0.52 -0.05 -1.26 -5.10 135.00 127.32 3kgr n PRO 107 Ca 0.15 -0.94 -0.21 0.00 -0.05 0.00 0.00 63.50 62.46 3kgr n PRO 107 Cb 0.09 -1.48 -0.10 0.00 -0.05 0.00 0.00 33.50 31.95 3kgr n PRO 107 CO 0.00 0.00 0.00 0.15 -0.05 0.00 0.00 175.50 175.60 3kgr s LYS 108 N -2.12 1.52 0.17 0.54 1.02 -0.91 -5.13 119.74 114.84 3kgr s LYS 108 Ca 0.34 -1.76 -0.25 0.00 0.02 0.00 0.00 55.97 54.32 3kgr s LYS 108 Cb 0.20 -1.18 -0.08 0.00 -0.52 0.00 0.00 37.83 36.25 3kgr s LYS 108 CO 0.38 0.07 0.77 -1.58 -0.92 0.00 0.00 175.35 174.08 3kgr s TRP 109 N -2.98 3.89 1.07 3.18 0.52 -1.26 -1.64 118.94 121.71 3kgr s TRP 109 Ca 0.28 1.62 -0.14 0.00 0.02 0.00 0.00 56.10 57.89 3kgr s TRP 109 Cb 0.03 -2.76 0.22 0.00 -1.15 0.00 0.00 33.47 29.81 3kgr s TRP 109 CO 0.11 0.50 1.09 -1.54 0.02 0.00 0.00 176.95 177.13 3kgr s SER 110 N -1.19 2.00 0.88 2.95 1.04 0.64 -4.97 113.70 115.05 3kgr s SER 110 Ca 0.36 1.09 -0.12 0.00 0.48 0.00 0.00 55.95 57.76 3kgr s SER 110 Cb -0.23 -1.69 0.12 0.00 0.10 0.00 0.00 66.02 64.33 3kgr s SER 110 CO 0.26 -3.51 1.10 -1.61 0.98 0.00 0.00 173.24 170.46 3kgr s GLU 111 N -5.00 1.39 0.33 4.02 0.41 -1.26 -4.74 118.70 113.85 3kgr s GLU 111 Ca 0.67 0.64 -0.29 0.00 -0.41 0.00 0.00 54.97 55.58 3kgr s GLU 111 Cb -0.18 -1.84 -0.10 0.00 -1.78 0.00 0.00 34.13 30.23 3kgr s GLU 111 CO 0.58 -2.10 1.29 -0.65 -0.49 0.00 0.00 175.26 173.88 3kgr s GLN 112 N -5.06 4.36 0.94 1.61 -1.52 -1.26 -4.39 119.66 114.34 3kgr s GLN 112 Ca 0.63 2.17 -0.11 0.00 -1.95 0.00 0.00 55.36 56.10 3kgr s GLN 112 Cb -0.16 -3.06 0.16 0.00 -0.22 0.00 0.00 33.01 29.72 3kgr s GLN 112 CO 0.56 -0.16 1.10 -1.54 -0.25 0.00 0.00 175.29 174.99 3kgr s SER 113 N -0.54 2.93 0.99 5.90 1.04 -0.43 -4.69 113.70 118.90 3kgr s SER 113 Ca 0.49 1.76 -0.11 0.00 0.48 0.00 0.00 55.95 58.56 3kgr s SER 113 Cb -0.39 -2.37 0.18 0.00 0.10 0.00 0.00 66.02 63.55 3kgr s SER 113 CO 0.51 -3.02 1.10 -0.62 0.98 0.00 0.00 173.24 172.20 3kgr s ASP 114 N -3.00 2.42 0.41 7.02 -1.08 -1.26 -4.73 116.67 116.45 3kgr s ASP 114 Ca 0.65 1.90 -0.23 0.00 -0.52 0.00 0.00 52.55 54.35 3kgr s ASP 114 Cb -0.21 -2.45 -0.09 0.00 -1.46 0.00 0.00 42.92 38.71 3kgr s ASP 114 CO 0.59 -3.37 1.02 -0.31 0.52 0.00 0.00 175.17 173.62 3kgr s TYR 115 N -2.63 3.25 -0.03 -5.34 1.51 -1.26 -4.66 117.35 108.20 3kgr s TYR 115 Ca 0.67 1.64 0.04 0.00 -1.01 0.00 0.00 57.07 58.40 3kgr s TYR 115 Cb -0.23 -3.06 -0.00 0.00 -0.11 0.00 0.00 41.96 38.56 3kgr s TYR 115 CO 0.60 -0.52 -0.14 -1.17 -1.11 0.00 0.00 175.55 173.21 3kgr s LEU 116 N -2.84 1.91 -0.19 -1.29 2.96 -0.31 -4.98 118.68 113.94 3kgr s LEU 116 Ca 0.60 -0.27 -0.05 0.00 -0.22 0.00 0.00 54.13 54.18 3kgr s LEU 116 Cb -0.19 -0.77 -0.03 0.00 0.50 0.00 0.00 46.19 45.71 3kgr s LEU 116 CO 0.23 0.14 0.00 -0.70 -1.32 0.00 0.00 176.35 174.70 3kgr s GLU 117 N -0.04 3.67 -0.08 1.98 2.12 -1.26 0.03 118.70 125.10 3kgr s GLU 117 Ca -0.00 -0.50 -0.20 0.00 0.36 0.00 0.00 54.97 54.63 3kgr s GLU 117 Cb -0.09 -3.08 -0.04 0.00 0.26 0.00 0.00 34.13 31.18 3kgr s GLU 117 CO 0.01 0.07 0.54 -1.17 -0.54 0.00 0.00 175.26 174.17 3kgr s LEU 118 N 0.86 4.31 -0.36 2.70 2.96 0.15 -4.81 118.68 124.48 3kgr s LEU 118 Ca 0.01 0.96 -0.07 0.00 -0.22 0.00 0.00 54.13 54.81 3kgr s LEU 118 Cb -0.14 -2.81 0.05 0.00 0.50 0.00 0.00 46.19 43.79 3kgr s LEU 118 CO 0.02 0.00 0.14 -0.76 -1.32 0.00 0.00 176.35 174.44 3kgr s LEU 119 N 0.48 4.55 -0.76 -0.68 1.43 0.12 -1.68 118.68 122.13 3kgr s LEU 119 Ca 0.29 -1.26 -0.19 0.00 -1.03 0.00 0.00 54.13 51.94 3kgr s LEU 119 Cb -0.16 -1.89 0.12 0.00 0.03 0.00 0.00 46.19 44.29 3kgr s LEU 119 CO 0.13 -0.38 0.92 -0.69 0.23 0.00 0.00 176.35 176.56 3kgr s VAL 120 N 1.40 4.79 -0.04 -1.59 1.01 -1.26 -1.02 120.40 123.69 3kgr s VAL 120 Ca -0.00 -1.29 -0.31 0.00 0.00 0.00 0.00 61.98 60.39 3kgr s VAL 120 Cb -0.20 -4.63 0.11 0.00 0.00 0.00 0.00 36.38 31.65 3kgr s VAL 120 CO 0.02 -1.32 1.10 -1.59 0.00 0.00 0.00 175.10 173.31 3kgr s LYS 121 N 2.62 0.62 0.40 2.72 -2.85 -0.47 -4.77 119.74 118.01 3kgr s LYS 121 Ca 0.22 -0.28 -0.25 0.00 -1.00 0.00 0.00 55.97 54.66 3kgr s LYS 121 Cb -0.14 0.25 -0.11 0.00 -2.06 0.00 0.00 37.83 35.77 3kgr s LYS 121 CO -0.01 -0.28 0.97 0.39 0.10 0.00 0.00 175.35 176.53 3kgr n GLU 122 N -0.29 1.29 0.00 1.78 1.02 -1.26 -2.86 120.64 120.31 3kgr n GLU 122 Ca -0.05 0.46 0.14 0.00 -0.02 0.00 0.00 57.16 57.69 3kgr n GLU 122 Cb 0.61 -1.97 0.61 0.00 -0.02 0.00 0.00 31.44 30.67 3kgr n GLU 122 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31