#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 0.42 -2.67 1.43 -1.26 -5.01 118.68 115.96 3kgr s LEU 26 Ca 0.00 2.07 -0.26 0.00 -1.03 0.00 0.00 54.13 54.91 3kgr s LEU 26 Cb 0.00 -3.58 -0.09 0.00 0.03 0.00 0.00 46.19 42.55 3kgr s LEU 26 CO 0.00 -0.51 1.36 -2.84 0.23 0.00 0.00 176.35 174.60 3kgr s PRO 27 N 1.11 3.88 0.22 1.29 0.02 -1.26 -4.75 135.00 135.51 3kgr s PRO 27 Ca 0.60 2.29 -0.31 0.00 0.02 0.00 0.00 61.00 63.60 3kgr s PRO 27 Cb -0.31 -2.74 -0.10 0.00 0.02 0.00 0.00 34.50 31.36 3kgr s PRO 27 CO 0.29 -0.61 1.55 0.50 -0.33 0.00 0.00 177.00 178.40 3kgr s ARG 28 N -2.29 4.20 0.84 5.54 3.52 -1.26 -4.78 118.95 124.72 3kgr s ARG 28 Ca 0.58 2.41 -0.12 0.00 -0.13 0.00 0.00 55.73 58.47 3kgr s ARG 28 Cb -0.41 -3.11 0.10 0.00 -1.56 0.00 0.00 34.95 29.97 3kgr s ARG 28 CO 0.53 -0.57 1.12 -1.25 -0.81 0.00 0.00 175.30 174.32 3kgr s PRO 29 N 0.42 1.70 0.11 5.12 0.04 -1.26 -4.98 135.00 136.15 3kgr s PRO 29 Ca 0.66 0.46 0.06 0.00 0.04 0.00 0.00 61.00 62.22 3kgr s PRO 29 Cb -0.44 -1.89 -0.04 0.00 0.04 0.00 0.00 34.50 32.17 3kgr s PRO 29 CO 0.38 -1.84 -0.01 -1.54 0.04 0.00 0.00 177.00 174.02 3kgr s SER 30 N -4.01 4.91 -0.00 6.66 1.04 -0.34 -4.26 113.70 117.70 3kgr s SER 30 Ca 0.62 -0.25 0.08 0.00 0.48 0.00 0.00 55.95 56.88 3kgr s SER 30 Cb -0.14 -1.12 -0.02 0.00 0.10 0.00 0.00 66.02 64.84 3kgr s SER 30 CO 0.53 0.15 -0.24 -0.51 0.98 0.00 0.00 173.24 174.16 3kgr s ILE 31 N -1.40 1.92 0.03 -1.02 2.07 -1.26 -1.49 121.20 120.05 3kgr s ILE 31 Ca 0.26 -1.11 0.01 0.00 -1.41 0.00 0.00 60.65 58.40 3kgr s ILE 31 Cb -0.11 -1.61 -0.02 0.00 0.13 0.00 0.00 42.46 40.85 3kgr s ILE 31 CO 0.18 0.48 -0.06 -0.94 -1.91 0.00 0.00 174.94 172.69 3kgr s SER 32 N -0.74 0.58 -0.09 4.50 1.04 -0.19 -4.97 113.70 113.82 3kgr s SER 32 Ca 0.10 -0.47 0.01 0.00 0.48 0.00 0.00 55.95 56.06 3kgr s SER 32 Cb -0.09 0.05 -0.02 0.00 0.10 0.00 0.00 66.02 66.05 3kgr s SER 32 CO -0.00 -0.21 -0.12 0.00 0.98 0.00 0.00 173.24 173.89 3kgr s ALA 33 N -1.26 2.73 -0.11 5.32 0.00 -1.26 -0.38 121.76 126.80 3kgr s ALA 33 Ca -0.11 -0.92 0.01 0.00 0.00 0.00 0.00 51.96 50.94 3kgr s ALA 33 Cb -0.09 -1.14 0.02 0.00 0.00 0.00 0.00 23.12 21.91 3kgr s ALA 33 CO -0.00 0.43 -0.15 -1.21 0.00 0.00 0.00 175.76 174.83 3kgr s GLU 34 N -0.30 2.18 0.18 0.00 2.02 0.90 -3.08 118.70 120.59 3kgr s GLU 34 Ca 0.03 -0.54 0.26 0.00 0.02 0.00 0.00 54.97 54.74 3kgr s GLU 34 Cb -0.13 -1.89 0.82 0.00 0.10 0.00 0.00 34.13 33.04 3kgr s GLU 34 CO 0.03 -0.09 1.76 -0.35 0.02 0.00 0.00 175.26 176.62 3kgr n PRO 35 N 4.30 0.23 -3.19 0.39 -0.04 -1.26 -0.01 135.00 135.43 3kgr n PRO 35 Ca -0.19 0.18 0.00 0.00 -0.04 0.00 0.00 63.50 63.45 3kgr n PRO 35 Cb 0.51 -1.76 0.00 0.00 -0.04 0.00 0.00 33.50 32.21 3kgr n PRO 35 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3kgr n GLY 36 N 1.33 -1.32 0.02 0.55 0.00 -1.18 -5.03 105.19 99.57 3kgr n GLY 36 Ca 0.06 -0.94 0.11 0.00 0.00 0.00 0.00 46.02 45.25 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 1.20 0.09 -3.69 2.61 -2.24 -1.26 -4.76 114.28 106.23 3kgr n THR 37 Ca 0.00 -0.29 -0.38 0.00 -2.27 0.00 0.00 64.05 61.10 3kgr n THR 37 Cb 0.00 0.29 -0.12 0.00 -2.10 0.00 0.00 70.33 68.40 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 -3.28 4.27 -0.07 2.28 1.01 -1.26 -0.77 120.40 122.59 3kgr s VAL 38 Ca 0.00 -0.71 0.02 0.00 0.00 0.00 0.00 61.98 61.29 3kgr s VAL 38 Cb 0.14 -3.27 0.01 0.00 0.00 0.00 0.00 36.38 33.27 3kgr s VAL 38 CO 0.86 -0.04 -0.14 -0.63 0.00 0.00 0.00 175.10 175.15 3kgr s ILE 39 N 1.53 1.29 0.43 2.22 -1.09 -0.13 -4.89 121.20 120.56 3kgr s ILE 39 Ca 0.02 -0.56 -0.25 0.00 -2.23 0.00 0.00 60.65 57.63 3kgr s ILE 39 Cb -0.18 -1.16 -0.08 0.00 -1.58 0.00 0.00 42.46 39.45 3kgr s ILE 39 CO 0.05 0.39 1.34 -2.84 -1.23 0.00 0.00 174.94 172.64 3kgr s PRO 40 N 0.65 3.82 0.15 2.79 0.02 -1.25 -0.65 135.00 140.53 3kgr s PRO 40 Ca -0.15 2.22 -0.34 0.00 0.02 0.00 0.00 61.00 62.76 3kgr s PRO 40 Cb -0.16 -2.68 -0.16 0.00 0.02 0.00 0.00 34.50 31.53 3kgr s PRO 40 CO 0.04 -0.64 1.22 -0.11 -0.33 0.00 0.00 177.00 177.18 3kgr n LEU 41 N -0.08 1.63 0.00 -5.54 7.94 -0.74 -1.26 117.00 118.95 3kgr n LEU 41 Ca 0.05 1.14 0.00 0.00 -1.11 0.00 0.00 56.01 56.08 3kgr n LEU 41 Cb 0.43 -1.22 0.00 0.00 0.53 0.00 0.00 43.42 43.16 3kgr n LEU 41 CO 0.56 -1.20 0.00 0.61 -1.11 0.00 0.00 177.39 176.25 3kgr n GLY 42 N 2.16 2.37 3.91 -3.96 0.00 0.35 -4.93 105.19 105.09 3kgr n GLY 42 Ca 0.16 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.45 5.14 0.29 1.61 0.01 -0.39 -4.35 113.70 113.55 3kgr s SER 43 Ca 0.00 0.76 -0.01 0.00 1.31 0.00 0.00 55.95 58.01 3kgr s SER 43 Cb 0.00 -1.52 -0.04 0.00 0.21 0.00 0.00 66.02 64.67 3kgr s SER 43 CO 0.00 -1.43 0.50 -1.38 0.41 0.00 0.00 173.24 171.34 3kgr s HIS 44 N -3.26 3.49 0.03 2.43 -3.43 -1.15 -0.15 115.29 113.24 3kgr s HIS 44 Ca 0.58 0.41 0.02 0.00 -0.80 0.00 0.00 55.06 55.27 3kgr s HIS 44 Cb -0.11 -1.93 -0.02 0.00 -1.43 0.00 0.00 32.58 29.10 3kgr s HIS 44 CO 0.47 0.21 -0.07 0.54 -2.00 0.00 0.00 174.74 173.90 3kgr s VAL 45 N -2.13 0.52 -0.13 -5.38 0.11 -0.68 -4.62 120.40 108.10 3kgr s VAL 45 Ca 0.40 -0.81 0.03 0.00 -2.93 0.00 0.00 61.98 58.67 3kgr s VAL 45 Cb -0.10 -0.54 0.01 0.00 -1.53 0.00 0.00 36.38 34.21 3kgr s VAL 45 CO 0.32 -0.21 -0.22 -0.89 -3.33 0.00 0.00 175.10 170.77 3kgr s THR 46 N -0.97 2.05 -0.15 5.04 2.01 0.99 -0.94 115.64 123.67 3kgr s THR 46 Ca -0.06 -0.99 -0.16 0.00 0.31 0.00 0.00 61.69 60.80 3kgr s THR 46 Cb -0.07 -1.80 -0.04 0.00 0.01 0.00 0.00 72.50 70.59 3kgr s THR 46 CO 0.00 0.55 0.38 -0.36 -0.69 0.00 0.00 174.62 174.51 3kgr s PHE 47 N 0.68 3.46 -0.23 4.92 0.40 0.71 -0.07 117.98 127.86 3kgr s PHE 47 Ca -0.10 0.71 -0.04 0.00 -0.60 0.00 0.00 56.93 56.90 3kgr s PHE 47 Cb -0.16 -2.46 -0.00 0.00 0.51 0.00 0.00 43.02 40.91 3kgr s PHE 47 CO 0.01 0.16 -0.03 0.08 0.70 0.00 0.00 175.22 176.14 3kgr s VAL 48 N 0.69 3.37 -0.17 -0.44 1.01 0.49 -0.80 120.40 124.54 3kgr s VAL 48 Ca 0.20 -0.56 -0.10 0.00 0.00 0.00 0.00 61.98 61.52 3kgr s VAL 48 Cb -0.14 -2.57 -0.05 0.00 0.00 0.00 0.00 36.38 33.62 3kgr s VAL 48 CO 0.07 0.37 0.17 0.00 0.00 0.00 0.00 175.10 175.71 3kgr s ARG 50 N 0.05 0.89 0.00 0.00 0.52 -0.56 -1.38 118.95 118.47 3kgr s ARG 50 Ca 0.11 -0.61 0.00 0.00 -0.52 0.00 0.00 55.73 54.71 3kgr s ARG 50 Cb -0.12 -0.87 0.00 0.00 0.52 0.00 0.00 34.95 34.49 3kgr s ARG 50 CO 0.01 0.22 0.00 0.41 0.02 0.00 0.00 175.30 175.96 3kgr n GLY 51 N 2.24 3.57 3.79 -3.53 0.00 -0.16 -1.20 105.19 109.91 3kgr n GLY 51 Ca -0.17 -0.95 -0.29 0.00 0.00 0.00 0.00 46.02 44.62 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 0.91 0.66 0.58 1.61 0.04 -1.26 -1.40 135.00 136.15 3kgr s PRO 52 Ca 0.00 0.07 -0.18 0.00 0.04 0.00 0.00 61.00 60.93 3kgr s PRO 52 Cb 0.00 -1.80 -0.04 0.00 0.04 0.00 0.00 34.50 32.70 3kgr s PRO 52 CO 0.00 -2.48 1.15 0.54 0.04 0.00 0.00 177.00 176.25 3kgr s VAL 53 N -3.38 3.04 0.00 -0.36 0.11 -1.21 -2.81 120.40 115.79 3kgr s VAL 53 Ca 0.67 0.61 0.00 0.00 -2.93 0.00 0.00 61.98 60.33 3kgr s VAL 53 Cb -0.11 -3.21 0.00 0.00 -1.53 0.00 0.00 36.38 31.52 3kgr s VAL 53 CO 0.53 -0.17 0.00 0.61 -3.33 0.00 0.00 175.10 172.74 3kgr n GLY 54 N 0.13 0.72 3.74 6.54 0.00 -1.26 -4.93 105.19 110.13 3kgr n GLY 54 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.01 2.72 -0.19 1.61 1.01 -1.25 -4.75 120.40 117.54 3kgr s VAL 55 Ca 0.00 0.59 0.03 0.00 0.00 0.00 0.00 61.98 62.60 3kgr s VAL 55 Cb 0.00 -3.38 -0.21 0.00 0.00 0.00 0.00 36.38 32.79 3kgr s VAL 55 CO 0.00 0.09 0.06 0.00 0.00 0.00 0.00 175.10 175.25 3kgr n GLN 56 N 2.45 0.69 -3.92 2.72 1.13 0.17 -4.90 117.38 115.71 3kgr n GLN 56 Ca 0.07 0.17 -0.16 0.00 -1.94 0.00 0.00 57.00 55.14 3kgr n GLN 56 Cb 0.40 -1.60 -0.16 0.00 0.11 0.00 0.00 30.24 29.00 3kgr n GLN 56 CO 0.00 0.00 0.00 0.99 -1.44 0.00 0.00 177.06 176.61 3kgr s THR 57 N -2.53 0.15 -0.10 5.09 2.01 -1.14 -4.44 115.64 114.67 3kgr s THR 57 Ca -0.25 0.08 -0.05 0.00 0.31 0.00 0.00 61.69 61.78 3kgr s THR 57 Cb 0.08 -0.24 -0.04 0.00 0.01 0.00 0.00 72.50 72.31 3kgr s THR 57 CO 0.70 0.13 0.09 -0.36 -0.69 0.00 0.00 174.62 174.49 3kgr s PHE 58 N 0.92 3.43 -0.10 4.92 0.08 -0.57 -0.39 117.98 126.28 3kgr s PHE 58 Ca -0.09 0.40 0.02 0.00 0.12 0.00 0.00 56.93 57.37 3kgr s PHE 58 Cb -0.13 -1.88 0.01 0.00 -0.57 0.00 0.00 43.02 40.46 3kgr s PHE 58 CO -0.02 0.64 -0.15 0.50 -0.10 0.00 0.00 175.22 176.09 3kgr s ARG 59 N -1.01 2.16 -0.23 0.44 3.52 0.01 -0.78 118.95 123.05 3kgr s ARG 59 Ca 0.15 -0.54 -0.17 0.00 -0.13 0.00 0.00 55.73 55.03 3kgr s ARG 59 Cb -0.12 -1.81 -0.03 0.00 -1.56 0.00 0.00 34.95 31.43 3kgr s ARG 59 CO 0.04 -0.03 0.46 -1.17 -0.81 0.00 0.00 175.30 173.79 3kgr s LEU 60 N 0.90 4.10 -0.31 -0.88 2.96 0.82 -1.49 118.68 124.78 3kgr s LEU 60 Ca -0.09 0.52 -0.13 0.00 -0.22 0.00 0.00 54.13 54.22 3kgr s LEU 60 Cb -0.15 -2.60 -0.03 0.00 0.50 0.00 0.00 46.19 43.90 3kgr s LEU 60 CO -0.00 -0.19 0.25 -1.61 -1.32 0.00 0.00 176.35 173.48 3kgr s GLU 61 N 1.85 3.77 -0.58 1.98 2.02 0.96 -1.19 118.70 127.52 3kgr s GLU 61 Ca 0.20 -0.39 -0.16 0.00 0.02 0.00 0.00 54.97 54.64 3kgr s GLU 61 Cb -0.15 -3.72 0.14 0.00 0.10 0.00 0.00 34.13 30.49 3kgr s GLU 61 CO 0.09 -0.32 0.54 1.03 0.02 0.00 0.00 175.26 176.63 3kgr s ARG 62 N 1.82 3.07 0.21 1.61 0.52 0.07 -1.79 118.95 124.45 3kgr s ARG 62 Ca 0.08 -1.78 -0.10 0.00 -0.52 0.00 0.00 55.73 53.41 3kgr s ARG 62 Cb -0.16 -4.32 0.15 0.00 0.52 0.00 0.00 34.95 31.14 3kgr s ARG 62 CO 0.11 -1.34 1.85 1.49 0.02 0.00 0.00 175.30 177.43 3kgr h GLU 63 N 8.77 1.02 -0.99 3.54 4.81 -1.66 -2.56 114.58 127.52 3kgr h GLU 63 Ca -0.25 -0.09 0.15 0.00 -0.13 0.00 0.00 59.36 59.03 3kgr h GLU 63 Cb 1.09 -0.21 -0.09 0.00 0.63 0.00 0.00 28.75 30.17 3kgr h GLU 63 CO 1.01 0.72 0.60 0.66 -0.73 0.00 0.00 179.01 181.28 3kgr h SER 64 N 1.03 0.83 -0.04 1.04 4.64 -1.89 -1.93 113.55 117.23 3kgr h SER 64 Ca 0.27 0.07 0.00 0.00 -0.47 0.00 0.00 61.79 61.66 3kgr h SER 64 Cb -0.03 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 61.97 3kgr h SER 64 CO -0.05 0.38 0.00 0.54 -0.87 0.00 0.00 176.83 176.83 3kgr n ARG 65 N -4.70 2.14 -3.58 4.77 5.12 -1.24 -5.00 116.66 114.17 3kgr n ARG 65 Ca 0.20 -2.16 -0.19 0.00 -1.93 0.00 0.00 57.85 53.77 3kgr n ARG 65 Cb 0.45 -1.32 0.06 0.00 -1.16 0.00 0.00 32.46 30.48 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 -0.91 -1.57 -4.57 0.55 7.64 -0.73 -5.02 113.62 109.02 3kgr n SER 66 Ca 0.10 -0.73 -0.28 0.00 1.01 0.00 0.00 58.87 58.97 3kgr n SER 66 Cb 0.50 -4.54 -0.10 0.00 -1.01 0.00 0.00 64.21 59.06 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 -3.53 1.46 0.21 0.44 -4.23 -0.99 -5.02 115.64 103.99 3kgr s THR 67 Ca 0.00 -2.00 -0.15 0.00 -1.18 0.00 0.00 61.69 58.36 3kgr s THR 67 Cb -0.00 -2.66 0.01 0.00 1.34 0.00 0.00 72.50 71.19 3kgr s THR 67 CO 0.77 0.00 0.48 -0.72 -0.54 0.00 0.00 174.62 174.62 3kgr s TYR 68 N -2.92 0.12 -0.05 3.99 1.13 -1.26 -0.75 117.35 117.60 3kgr s TYR 68 Ca 0.26 -0.48 0.03 0.00 -1.41 0.00 0.00 57.07 55.47 3kgr s TYR 68 Cb 0.07 0.28 0.01 0.00 -1.10 0.00 0.00 41.96 41.21 3kgr s TYR 68 CO 0.13 -0.93 -0.13 -0.80 -2.51 0.00 0.00 175.55 171.30 3kgr s ASN 69 N -2.94 1.80 0.05 -0.18 -0.87 -0.33 -4.97 114.94 107.50 3kgr s ASN 69 Ca 0.15 -0.30 0.03 0.00 -1.57 0.00 0.00 52.86 51.18 3kgr s ASN 69 Cb -0.01 -0.65 -0.04 0.00 -0.02 0.00 0.00 41.25 40.54 3kgr s ASN 69 CO 0.02 0.08 -0.01 -1.81 -2.57 0.00 0.00 177.10 172.81 3kgr s ASP 70 N 0.34 4.98 -0.10 -1.22 1.11 -1.26 -0.13 116.67 120.40 3kgr s ASP 70 Ca -0.08 -0.12 -0.08 0.00 0.18 0.00 0.00 52.55 52.44 3kgr s ASP 70 Cb -0.13 -1.22 0.03 0.00 1.07 0.00 0.00 42.92 42.67 3kgr s ASP 70 CO 0.03 0.23 0.25 0.28 1.18 0.00 0.00 175.17 177.13 3kgr s THR 71 N -1.18 -0.00 -2.76 -1.27 -1.32 0.04 -5.00 115.64 104.14 3kgr s THR 71 Ca 0.22 0.02 0.24 0.00 -1.21 0.00 0.00 61.69 60.96 3kgr s THR 71 Cb -0.12 -0.36 0.30 0.00 -1.51 0.00 0.00 72.50 70.82 3kgr s THR 71 CO 0.14 0.01 1.33 -0.62 -2.21 0.00 0.00 174.62 173.27 3kgr n GLU 72 N 3.08 2.41 -1.95 7.08 4.71 -1.26 -1.52 120.64 133.19 3kgr n GLU 72 Ca -0.14 -2.08 -0.42 0.00 -0.01 0.00 0.00 57.16 54.51 3kgr n GLU 72 Cb 0.58 -1.49 0.00 0.00 -1.01 0.00 0.00 31.44 29.52 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 1.40 4.18 -4.79 1.62 2.03 -1.26 -4.92 116.55 114.81 3kgr n ASP 73 Ca 0.17 -2.88 -0.36 0.00 0.52 0.00 0.00 54.79 52.24 3kgr n ASP 73 Cb 0.60 -1.66 -0.07 0.00 -0.72 0.00 0.00 41.12 39.27 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 3.09 5.20 0.25 5.18 1.01 -1.26 -4.68 120.40 129.19 3kgr s VAL 74 Ca 0.47 0.10 -0.01 0.00 0.00 0.00 0.00 61.98 62.54 3kgr s VAL 74 Cb 0.12 -3.28 -0.03 0.00 0.00 0.00 0.00 36.38 33.19 3kgr s VAL 74 CO -0.05 0.57 0.26 -0.94 0.00 0.00 0.00 175.10 174.93 3kgr s SER 75 N -0.60 0.50 -0.10 3.32 1.04 -0.87 -4.95 113.70 112.04 3kgr s SER 75 Ca 0.12 -1.40 -0.01 0.00 0.48 0.00 0.00 55.95 55.14 3kgr s SER 75 Cb -0.12 0.48 -0.03 0.00 0.10 0.00 0.00 66.02 66.46 3kgr s SER 75 CO 0.02 -0.99 -0.06 -1.10 0.98 0.00 0.00 173.24 172.09 3kgr s GLN 76 N -3.86 3.10 0.17 4.02 -0.21 -1.26 -0.57 119.66 121.04 3kgr s GLN 76 Ca 0.36 -0.54 0.16 0.00 0.02 0.00 0.00 55.36 55.35 3kgr s GLN 76 Cb 0.04 -2.70 -0.04 0.00 1.00 0.00 0.00 33.01 31.31 3kgr s GLN 76 CO 0.16 0.50 1.14 0.00 -2.12 0.00 0.00 175.29 174.97 3kgr h ALA 77 N 5.81 0.65 -2.96 6.09 0.00 -1.92 -3.49 119.26 123.44 3kgr h ALA 77 Ca -0.41 -0.63 -0.01 0.00 0.00 0.00 0.00 54.91 53.85 3kgr h ALA 77 Cb 1.18 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 19.01 3kgr h ALA 77 CO 0.56 0.76 0.14 -1.54 0.00 0.00 0.00 179.25 179.17 3kgr s SER 78 N -6.12 -0.05 0.56 0.00 1.04 -1.26 -5.04 113.70 102.83 3kgr s SER 78 Ca 0.01 -0.90 0.25 0.00 0.48 0.00 0.00 55.95 55.78 3kgr s SER 78 Cb 0.08 0.73 1.57 0.00 0.10 0.00 0.00 66.02 68.50 3kgr s SER 78 CO 0.78 -1.40 2.16 -0.65 0.98 0.00 0.00 173.24 175.11 3kgr h PRO 79 N 2.06 0.00 -0.50 4.02 0.11 -2.03 -2.75 132.00 132.91 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 0.32 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 176.98 3kgr n SER 80 N -4.11 3.47 -4.12 -2.05 3.41 -1.26 -4.71 113.62 104.24 3kgr n SER 80 Ca -0.01 -1.97 -0.16 0.00 -0.26 0.00 0.00 58.87 56.47 3kgr n SER 80 Cb 0.18 -0.33 -0.12 0.00 -0.26 0.00 0.00 64.21 63.69 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 -1.15 0.70 0.16 4.33 -6.30 -1.04 -3.30 118.70 112.10 3kgr s GLU 81 Ca 0.38 -0.83 0.01 0.00 -2.50 0.00 0.00 54.97 52.03 3kgr s GLU 81 Cb 0.21 -0.61 -0.04 0.00 0.00 0.00 0.00 34.13 33.69 3kgr s GLU 81 CO 0.28 0.13 0.02 -1.54 0.02 0.00 0.00 175.26 174.17 3kgr s SER 82 N -1.56 0.89 0.22 -1.70 1.04 -0.49 -4.00 113.70 108.09 3kgr s SER 82 Ca -0.05 -1.18 -0.21 0.00 0.48 0.00 0.00 55.95 54.99 3kgr s SER 82 Cb -0.10 0.18 0.04 0.00 0.10 0.00 0.00 66.02 66.25 3kgr s SER 82 CO 0.01 -0.62 0.64 -1.83 0.98 0.00 0.00 173.24 172.42 3kgr s GLU 83 N -3.96 1.52 0.12 4.02 -1.05 0.27 -0.99 118.70 118.63 3kgr s GLU 83 Ca 0.23 -0.76 -0.11 0.00 -0.15 0.00 0.00 54.97 54.18 3kgr s GLU 83 Cb 0.07 0.59 0.01 0.00 -0.44 0.00 0.00 34.13 34.35 3kgr s GLU 83 CO 0.03 -0.68 0.30 0.00 0.95 0.00 0.00 175.26 175.86 3kgr s ALA 84 N -3.84 -0.42 0.08 -0.84 0.00 -0.48 -2.05 121.76 114.20 3kgr s ALA 84 Ca 0.07 -0.49 0.07 0.00 0.00 0.00 0.00 51.96 51.60 3kgr s ALA 84 Cb -0.03 0.66 -0.03 0.00 0.00 0.00 0.00 23.12 23.72 3kgr s ALA 84 CO -0.03 -0.60 -0.18 1.03 0.00 0.00 0.00 175.76 175.98 3kgr s ARG 85 N -3.87 1.03 -0.06 0.00 0.52 -1.26 -1.23 118.95 114.08 3kgr s ARG 85 Ca 0.08 -1.02 -0.01 0.00 -0.52 0.00 0.00 55.73 54.25 3kgr s ARG 85 Cb 0.03 -1.17 0.03 0.00 0.52 0.00 0.00 34.95 34.36 3kgr s ARG 85 CO -0.08 0.27 0.02 -0.06 0.02 0.00 0.00 175.30 175.47 3kgr s PHE 86 N -1.12 0.46 -0.11 -0.53 0.40 0.02 -4.99 117.98 112.10 3kgr s PHE 86 Ca 0.03 -0.03 -0.02 0.00 -0.60 0.00 0.00 56.93 56.32 3kgr s PHE 86 Cb -0.10 -0.68 -0.03 0.00 0.51 0.00 0.00 43.02 42.72 3kgr s PHE 86 CO 0.03 -0.28 -0.05 0.50 0.70 0.00 0.00 175.22 176.13 3kgr s ARG 87 N 1.99 3.25 -0.32 0.44 3.52 -1.26 -0.21 118.95 126.36 3kgr s ARG 87 Ca 0.04 -0.52 -0.09 0.00 -0.13 0.00 0.00 55.73 55.04 3kgr s ARG 87 Cb -0.12 -2.78 0.00 0.00 -1.56 0.00 0.00 34.95 30.50 3kgr s ARG 87 CO -0.04 0.46 0.14 0.42 -0.81 0.00 0.00 175.30 175.46 3kgr s ILE 88 N -0.23 4.42 0.10 4.11 1.01 -0.12 -5.01 121.20 125.48 3kgr s ILE 88 Ca 0.04 -0.59 -0.16 0.00 0.00 0.00 0.00 60.65 59.94 3kgr s ILE 88 Cb -0.13 -3.31 -0.08 0.00 0.01 0.00 0.00 42.46 38.96 3kgr s ILE 88 CO 0.02 0.01 1.45 0.44 0.00 0.00 0.00 174.94 176.86 3kgr h ASP 89 N 8.33 0.66 -2.99 3.58 3.32 -1.87 -1.82 116.42 125.64 3kgr h ASP 89 Ca -0.30 -0.42 -0.57 0.00 0.02 0.00 0.00 57.03 55.75 3kgr h ASP 89 Cb 1.13 -0.18 -0.40 0.00 0.22 0.00 0.00 39.33 40.10 3kgr h ASP 89 CO 0.62 0.94 -0.78 -0.55 -1.72 0.00 0.00 179.24 177.76 3kgr s SER 90 N -6.36 3.65 0.29 6.45 0.15 -1.25 -2.94 113.70 113.69 3kgr s SER 90 Ca -0.13 -1.74 -0.30 0.00 0.70 0.00 0.00 55.95 54.48 3kgr s SER 90 Cb 0.08 -0.65 -0.11 0.00 -1.71 0.00 0.00 66.02 63.64 3kgr s SER 90 CO 0.80 -0.39 1.54 -0.69 1.20 0.00 0.00 173.24 175.70 3kgr s VAL 91 N 1.52 2.22 0.44 4.45 1.01 0.79 -4.71 120.40 126.13 3kgr s VAL 91 Ca 0.12 0.19 0.06 0.00 0.00 0.00 0.00 61.98 62.34 3kgr s VAL 91 Cb -0.19 -3.12 -0.05 0.00 0.00 0.00 0.00 36.38 33.02 3kgr s VAL 91 CO -0.21 0.03 0.06 -0.94 0.00 0.00 0.00 175.10 174.04 3kgr s SER 92 N 0.35 4.08 0.47 3.32 1.04 -1.26 -0.50 113.70 121.20 3kgr s SER 92 Ca 0.60 -1.38 0.15 0.00 0.48 0.00 0.00 55.95 55.80 3kgr s SER 92 Cb -0.46 -0.15 1.12 0.00 0.10 0.00 0.00 66.02 66.62 3kgr s SER 92 CO 0.49 -0.60 2.05 -0.33 0.98 0.00 0.00 173.24 175.84 3kgr h GLU 93 N 1.55 0.25 0.00 4.02 4.39 -2.00 -0.81 114.58 121.99 3kgr h GLU 93 Ca -0.43 -0.02 0.00 0.00 0.34 0.00 0.00 59.36 59.25 3kgr h GLU 93 Cb 1.26 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.86 3kgr h GLU 93 CO 0.76 0.17 0.00 0.78 -1.16 0.00 0.00 179.01 179.56 3kgr h GLY 94 N 0.26 0.00 1.92 -3.84 0.00 -2.01 -2.47 103.07 96.93 3kgr h GLY 94 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.49 3kgr h GLY 94 CO -0.03 0.00 -0.04 0.70 0.00 0.00 0.00 176.54 177.17 3kgr n ASN 95 N -2.76 0.28 -4.77 0.19 5.03 -0.31 -4.87 115.26 108.05 3kgr n ASN 95 Ca -0.01 0.47 -0.40 0.00 0.87 0.00 0.00 54.58 55.51 3kgr n ASN 95 Cb 0.13 -0.53 0.00 0.00 -1.02 0.00 0.00 39.78 38.37 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 -3.03 3.39 0.00 5.41 0.00 -0.93 -4.82 121.76 121.78 3kgr s ALA 96 Ca 0.13 1.42 0.00 0.00 0.00 0.00 0.00 51.96 53.51 3kgr s ALA 96 Cb 0.17 -3.56 0.00 0.00 0.00 0.00 0.00 23.12 19.73 3kgr s ALA 96 CO 0.56 -0.98 0.00 0.41 0.00 0.00 0.00 175.76 175.75 3kgr n GLY 97 N 0.59 0.97 3.76 0.00 0.00 -0.48 -4.86 105.19 105.16 3kgr n GLY 97 Ca 0.03 -1.99 -0.40 0.00 0.00 0.00 0.00 46.02 43.66 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 -1.26 4.73 -0.00 1.61 0.02 -1.26 -1.44 135.00 137.40 3kgr s PRO 98 Ca 0.00 1.63 0.05 0.00 0.02 0.00 0.00 61.00 62.70 3kgr s PRO 98 Cb 0.00 -3.21 -0.01 0.00 0.02 0.00 0.00 34.50 31.30 3kgr s PRO 98 CO 0.00 0.35 -0.15 0.71 -0.33 0.00 0.00 177.00 177.58 3kgr s TYR 99 N -1.20 1.34 0.08 6.54 1.51 -0.05 -2.06 117.35 123.51 3kgr s TYR 99 Ca 0.43 -0.27 0.00 0.00 -1.01 0.00 0.00 57.07 56.23 3kgr s TYR 99 Cb -0.28 -0.85 -0.04 0.00 -0.11 0.00 0.00 41.96 40.68 3kgr s TYR 99 CO 0.36 -0.01 -0.04 1.03 -1.11 0.00 0.00 175.55 175.78 3kgr s ARG 100 N -0.48 0.76 0.04 -0.62 0.52 -0.74 -0.75 118.95 117.68 3kgr s ARG 100 Ca 0.05 -1.30 0.06 0.00 -0.52 0.00 0.00 55.73 54.02 3kgr s ARG 100 Cb -0.06 0.02 -0.03 0.00 0.52 0.00 0.00 34.95 35.39 3kgr s ARG 100 CO -0.00 -0.09 -0.13 0.00 0.02 0.00 0.00 175.30 175.10 3kgr s ILE 102 N -1.01 0.06 0.17 0.00 2.07 -0.56 -1.05 121.20 120.88 3kgr s ILE 102 Ca 0.17 -0.47 0.07 0.00 -1.41 0.00 0.00 60.65 59.01 3kgr s ILE 102 Cb -0.11 -0.30 -0.04 0.00 0.13 0.00 0.00 42.46 42.14 3kgr s ILE 102 CO 0.08 -0.26 -0.15 -0.72 -1.91 0.00 0.00 174.94 171.98 3kgr s TYR 103 N -0.85 1.61 -0.32 3.50 1.13 -1.26 -0.81 117.35 120.35 3kgr s TYR 103 Ca -0.09 -0.57 -0.05 0.00 -1.41 0.00 0.00 57.07 54.94 3kgr s TYR 103 Cb -0.05 -0.78 0.04 0.00 -1.10 0.00 0.00 41.96 40.06 3kgr s TYR 103 CO 0.01 0.27 0.07 -0.47 -2.51 0.00 0.00 175.55 172.92 3kgr s TYR 104 N -2.65 3.24 -0.40 -3.49 5.04 0.48 -0.80 117.35 118.77 3kgr s TYR 104 Ca 0.17 -1.49 0.03 0.00 -2.44 0.00 0.00 57.07 53.34 3kgr s TYR 104 Cb -0.02 -2.23 0.11 0.00 0.35 0.00 0.00 41.96 40.17 3kgr s TYR 104 CO 0.05 -0.73 0.14 0.21 -1.34 0.00 0.00 175.55 173.88 3kgr s LYS 105 N 1.38 1.46 0.16 4.97 2.20 -0.86 -0.66 119.74 128.39 3kgr s LYS 105 Ca -0.02 -1.96 -0.30 0.00 -0.36 0.00 0.00 55.97 53.33 3kgr s LYS 105 Cb -0.19 -2.91 -0.18 0.00 -1.51 0.00 0.00 37.83 33.04 3kgr s LYS 105 CO 0.02 -1.02 0.63 -2.30 -0.36 0.00 0.00 175.35 172.31 3kgr n PRO 106 N 3.95 0.02 0.16 4.03 -0.02 -1.26 -2.71 135.00 139.17 3kgr n PRO 106 Ca 0.04 0.01 0.12 0.00 -2.02 0.00 0.00 63.50 61.65 3kgr n PRO 106 Cb 0.38 -1.10 0.22 0.00 -0.02 0.00 0.00 33.50 32.98 3kgr n PRO 106 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 3kgr h PRO 107 N 1.39 0.00 -5.18 0.52 0.14 -2.02 -3.51 132.00 123.34 3kgr h PRO 107 Ca -0.32 0.00 -0.45 0.00 0.14 0.00 0.00 66.00 65.36 3kgr h PRO 107 Cb 1.44 0.00 -0.14 0.00 0.14 0.00 0.00 31.00 32.44 3kgr h PRO 107 CO 0.59 0.00 -0.61 -1.59 0.14 0.00 0.00 178.00 176.52 3kgr s LYS 108 N -3.19 1.61 0.30 0.86 -2.85 -1.10 -5.14 119.74 110.22 3kgr s LYS 108 Ca 0.07 -1.88 -0.16 0.00 -1.00 0.00 0.00 55.97 53.00 3kgr s LYS 108 Cb 0.08 -0.78 -0.09 0.00 -2.06 0.00 0.00 37.83 34.99 3kgr s LYS 108 CO 0.67 -0.20 0.74 -1.58 0.10 0.00 0.00 175.35 175.08 3kgr s TRP 109 N -3.36 3.44 0.87 1.78 0.52 -1.26 -2.02 118.94 118.90 3kgr s TRP 109 Ca 0.36 1.27 -0.13 0.00 0.02 0.00 0.00 56.10 57.62 3kgr s TRP 109 Cb 0.08 -2.56 0.12 0.00 -1.15 0.00 0.00 33.47 29.96 3kgr s TRP 109 CO 0.15 0.15 1.19 -1.54 0.02 0.00 0.00 176.95 176.91 3kgr s SER 110 N -2.12 3.91 0.84 2.95 1.04 0.02 -4.97 113.70 115.36 3kgr s SER 110 Ca 0.52 0.74 -0.11 0.00 0.48 0.00 0.00 55.95 57.58 3kgr s SER 110 Cb -0.12 -1.18 0.09 0.00 0.10 0.00 0.00 66.02 64.92 3kgr s SER 110 CO 0.18 -2.28 1.10 -1.61 0.98 0.00 0.00 173.24 171.61 3kgr s GLU 111 N -5.54 1.73 0.38 4.02 2.02 -1.26 -4.71 118.70 115.34 3kgr s GLU 111 Ca 0.65 1.12 -0.25 0.00 0.02 0.00 0.00 54.97 56.50 3kgr s GLU 111 Cb -0.11 -1.84 -0.09 0.00 0.10 0.00 0.00 34.13 32.19 3kgr s GLU 111 CO 0.51 -2.00 1.09 -0.65 0.02 0.00 0.00 175.26 174.23 3kgr s GLN 112 N -4.87 4.21 0.89 1.61 -0.21 -1.26 -4.35 119.66 115.68 3kgr s GLN 112 Ca 0.63 1.64 -0.11 0.00 0.02 0.00 0.00 55.36 57.54 3kgr s GLN 112 Cb -0.18 -2.68 0.13 0.00 1.00 0.00 0.00 33.01 31.27 3kgr s GLN 112 CO 0.57 -0.13 1.10 -1.54 -2.12 0.00 0.00 175.29 173.17 3kgr s SER 113 N -1.35 3.35 0.51 5.90 1.04 -0.22 -4.77 113.70 118.16 3kgr s SER 113 Ca 0.55 1.80 -0.21 0.00 0.48 0.00 0.00 55.95 58.57 3kgr s SER 113 Cb -0.26 -2.41 -0.08 0.00 0.10 0.00 0.00 66.02 63.38 3kgr s SER 113 CO 0.32 -2.77 0.96 0.47 0.98 0.00 0.00 173.24 173.21 3kgr n ASP 114 N -3.99 0.91 -4.85 7.02 9.92 -1.26 -4.68 116.55 119.61 3kgr n ASP 114 Ca 0.09 0.91 -0.32 0.00 -0.53 0.00 0.00 54.79 54.94 3kgr n ASP 114 Cb 0.53 -1.36 -0.02 0.00 -0.64 0.00 0.00 41.12 39.64 3kgr n ASP 114 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 3kgr s TYR 115 N -1.42 3.49 -0.08 1.24 1.13 -1.26 -4.68 117.35 115.78 3kgr s TYR 115 Ca 0.69 1.42 0.05 0.00 -1.41 0.00 0.00 57.07 57.81 3kgr s TYR 115 Cb -0.48 -2.78 -0.01 0.00 -1.10 0.00 0.00 41.96 37.59 3kgr s TYR 115 CO 0.53 -0.48 -0.23 -1.17 -2.51 0.00 0.00 175.55 171.68 3kgr s LEU 116 N -4.42 2.16 -0.39 -3.49 0.20 0.07 -4.95 118.68 107.86 3kgr s LEU 116 Ca 0.58 -0.50 -0.14 0.00 0.69 0.00 0.00 54.13 54.76 3kgr s LEU 116 Cb -0.10 -1.41 0.01 0.00 -0.43 0.00 0.00 46.19 44.25 3kgr s LEU 116 CO 0.38 0.22 0.28 -0.70 -0.29 0.00 0.00 176.35 176.24 3kgr s GLU 117 N 0.01 3.08 -0.12 1.98 2.56 -1.26 -0.88 118.70 124.08 3kgr s GLU 117 Ca -0.08 -0.93 -0.29 0.00 0.00 0.00 0.00 54.97 53.67 3kgr s GLU 117 Cb -0.15 -3.92 -0.01 0.00 2.00 0.00 0.00 34.13 32.05 3kgr s GLU 117 CO 0.05 -0.67 0.97 -1.17 -0.56 0.00 0.00 175.26 173.88 3kgr s LEU 118 N 1.68 4.23 -0.01 2.70 2.96 -0.52 -4.76 118.68 124.96 3kgr s LEU 118 Ca 0.05 1.46 0.07 0.00 -0.22 0.00 0.00 54.13 55.49 3kgr s LEU 118 Cb -0.19 -3.49 -0.02 0.00 0.50 0.00 0.00 46.19 43.00 3kgr s LEU 118 CO 0.10 -0.44 -0.23 -0.76 -1.32 0.00 0.00 176.35 173.70 3kgr s LEU 119 N 2.04 2.06 -0.10 -0.68 1.43 0.05 -1.38 118.68 122.11 3kgr s LEU 119 Ca 0.46 -0.43 -0.12 0.00 -1.03 0.00 0.00 54.13 53.01 3kgr s LEU 119 Cb -0.18 -1.15 -0.05 0.00 0.03 0.00 0.00 46.19 44.84 3kgr s LEU 119 CO 0.17 0.27 0.29 -0.69 0.23 0.00 0.00 176.35 176.61 3kgr s VAL 120 N -0.57 5.27 -0.28 -1.59 1.01 -1.26 -0.95 120.40 122.03 3kgr s VAL 120 Ca 0.09 0.55 -0.03 0.00 0.00 0.00 0.00 61.98 62.58 3kgr s VAL 120 Cb -0.09 -3.59 0.03 0.00 0.00 0.00 0.00 36.38 32.73 3kgr s VAL 120 CO -0.00 0.52 -0.00 -0.75 0.00 0.00 0.00 175.10 174.86 3kgr s LYS 121 N -0.46 2.80 0.63 2.72 2.20 0.18 -4.85 119.74 122.96 3kgr s LYS 121 Ca 0.18 -1.02 0.35 0.00 -0.36 0.00 0.00 55.97 55.12 3kgr s LYS 121 Cb -0.14 -3.15 1.96 0.00 -1.51 0.00 0.00 37.83 34.99 3kgr s LYS 121 CO 0.07 -0.47 2.19 1.49 -0.36 0.00 0.00 175.35 178.27 3kgr h GLU 122 N 8.08 0.00 0.00 4.03 4.22 -1.95 -1.96 114.58 126.99 3kgr h GLU 122 Ca -0.29 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.15 3kgr h GLU 122 Cb 1.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.35 3kgr h GLU 122 CO 0.57 0.00 0.00 0.00 -2.18 0.00 0.00 179.01 177.40