#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kit n PHE 12 N 0.00 1.59 0.00 5.58 -0.00 -1.26 -4.83 117.46 118.54 3kit n PHE 12 Ca 0.00 -2.00 0.00 0.00 -0.00 0.00 0.00 57.45 55.45 3kit n PHE 12 Cb 0.00 -1.03 0.00 0.00 -0.00 0.00 0.00 39.48 38.45 3kit n PHE 12 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.76 179.65 3kit n ARG 13 N 0.39 0.00 0.00 3.97 1.85 -1.26 -4.70 116.66 116.91 3kit n ARG 13 Ca 0.33 0.01 0.00 0.00 -1.00 0.00 0.00 57.85 57.19 3kit n ARG 13 Cb 0.58 -0.01 0.00 0.00 -1.05 0.00 0.00 32.46 31.98 3kit n ARG 13 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 3kit n VAL 14 N -0.52 0.00 -3.62 8.89 0.31 -1.26 -4.78 118.33 117.35 3kit n VAL 14 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.23 3kit n VAL 14 Cb 0.00 0.00 -0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kit n VAL 14 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kit n ARG 15 N 0.00 -0.90 0.00 5.55 1.74 -1.26 -4.66 116.66 117.13 3kit n ARG 15 Ca 0.00 -0.31 0.14 0.00 -0.77 0.00 0.00 57.85 56.90 3kit n ARG 15 Cb 0.00 -0.01 0.46 0.00 -1.02 0.00 0.00 32.46 31.90 3kit n ARG 15 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 3kit n ASN 16 N 0.11 1.32 -0.07 0.55 0.23 -1.26 -3.08 115.26 113.06 3kit n ASN 16 Ca -0.03 -1.26 0.00 0.00 -0.53 0.00 0.00 54.58 52.76 3kit n ASN 16 Cb 0.13 0.05 0.00 0.00 -2.08 0.00 0.00 39.78 37.88 3kit n ASN 16 CO 0.00 0.00 0.00 -2.11 -0.93 0.00 0.00 177.26 174.22 3kit n ARG 17 N -0.15 0.92 0.04 -3.83 1.85 -1.26 -1.18 116.66 113.04 3kit n ARG 17 Ca 0.16 0.00 0.11 0.00 -1.00 0.00 0.00 57.85 57.12 3kit n ARG 17 Cb 0.35 -1.07 -0.10 0.00 -1.05 0.00 0.00 32.46 30.60 3kit n ARG 17 CO 0.00 0.00 0.00 1.51 -0.01 0.00 0.00 177.63 179.13 3kit n ILE 18 N -0.42 0.25 0.91 8.89 3.06 -1.18 -3.66 119.36 127.21 3kit n ILE 18 Ca 0.00 -0.50 0.00 0.00 -2.50 0.00 0.00 62.75 59.75 3kit n ILE 18 Cb 0.03 -0.11 0.00 0.00 0.54 0.00 0.00 39.64 40.11 3kit n ILE 18 CO 0.00 0.00 0.00 1.17 -2.50 0.00 0.00 176.55 175.22 3kit n LYS 19 N -2.40 0.91 -3.02 9.51 4.81 -0.32 -4.71 118.16 122.94 3kit n LYS 19 Ca -0.02 0.00 -0.45 0.00 -0.87 0.00 0.00 58.31 56.97 3kit n LYS 19 Cb 0.55 -1.24 -0.03 0.00 0.02 0.00 0.00 35.03 34.33 3kit n LYS 19 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3kit s ARG 20 N -0.44 3.51 -0.11 1.64 1.81 -1.24 -4.97 118.95 119.15 3kit s ARG 20 Ca 0.00 -1.80 -0.02 0.00 -1.72 0.00 0.00 55.73 52.19 3kit s ARG 20 Cb 0.00 -4.71 0.04 0.00 -0.45 0.00 0.00 34.95 29.83 3kit s ARG 20 CO 0.00 -1.65 0.01 0.99 -0.68 0.00 0.00 175.30 173.97 3kit s THR 21 N 2.26 0.40 0.00 0.02 2.01 -1.26 -4.80 115.64 114.27 3kit s THR 21 Ca 0.27 -0.08 0.00 0.00 0.31 0.00 0.00 61.69 62.19 3kit s THR 21 Cb -0.09 -0.67 0.00 0.00 0.01 0.00 0.00 72.50 71.75 3kit s THR 21 CO -0.07 0.11 0.00 0.61 -0.69 0.00 0.00 174.62 174.59 3kit n GLY 22 N 5.13 0.51 0.82 4.40 0.00 -1.26 -5.12 105.19 109.67 3kit n GLY 22 Ca -0.08 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.01 3kit n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kit n ARG 23 N 0.00 -1.06 -2.34 1.61 1.74 -1.26 -4.86 116.66 110.49 3kit n ARG 23 Ca 0.00 0.81 -0.01 0.00 -0.77 0.00 0.00 57.85 57.88 3kit n ARG 23 Cb 0.00 -1.59 -0.01 0.00 -1.02 0.00 0.00 32.46 29.84 3kit n ARG 23 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kit n LEU 24 N -2.91 -3.68 -4.39 0.55 7.99 -1.26 -4.33 117.00 108.98 3kit n LEU 24 Ca -0.02 1.82 -0.35 0.00 -0.01 0.00 0.00 56.01 57.45 3kit n LEU 24 Cb 0.49 -2.34 -0.13 0.00 -0.11 0.00 0.00 43.42 41.33 3kit n LEU 24 CO 0.01 -2.49 -0.35 -0.60 -1.51 0.00 0.00 177.39 172.45 3kit s ARG 25 N -0.29 3.51 -1.15 3.23 3.52 0.06 -1.50 118.95 126.33 3kit s ARG 25 Ca -0.03 -0.57 -0.16 0.00 -0.13 0.00 0.00 55.73 54.84 3kit s ARG 25 Cb 0.00 -3.06 0.13 0.00 -1.56 0.00 0.00 34.95 30.46 3kit s ARG 25 CO 0.09 -0.09 1.43 -1.17 -0.81 0.00 0.00 175.30 174.75 3kit s LEU 26 N 1.24 4.68 -0.60 -0.88 0.20 0.04 -0.76 118.68 122.60 3kit s LEU 26 Ca 0.03 -2.56 -0.28 0.00 0.69 0.00 0.00 54.13 52.01 3kit s LEU 26 Cb -0.15 -2.45 0.02 0.00 -0.43 0.00 0.00 46.19 43.18 3kit s LEU 26 CO 0.00 -0.96 1.36 -0.55 -0.29 0.00 0.00 176.35 175.92 3kit s SER 27 N 3.45 6.16 0.12 3.68 0.15 0.01 -1.69 113.70 125.58 3kit s SER 27 Ca 0.43 0.11 -0.16 0.00 0.70 0.00 0.00 55.95 57.03 3kit s SER 27 Cb -0.02 -2.55 -0.07 0.00 -1.71 0.00 0.00 66.02 61.68 3kit s SER 27 CO -0.01 -1.72 0.55 -0.69 1.20 0.00 0.00 173.24 172.57 3kit s VAL 28 N 5.91 4.83 -0.21 4.45 1.01 -1.26 -0.36 120.40 134.77 3kit s VAL 28 Ca 0.48 0.94 -0.01 0.00 0.00 0.00 0.00 61.98 63.39 3kit s VAL 28 Cb -0.10 -3.78 0.06 0.00 0.00 0.00 0.00 36.38 32.56 3kit s VAL 28 CO 0.23 0.34 -0.01 0.12 0.00 0.00 0.00 175.10 175.78 3kit s PHE 29 N -1.36 1.72 0.53 5.22 5.99 -0.92 -4.25 117.98 124.93 3kit s PHE 29 Ca 0.35 -1.29 -0.07 0.00 0.00 0.00 0.00 56.93 55.91 3kit s PHE 29 Cb -0.16 -1.31 -0.03 0.00 0.00 0.00 0.00 43.02 41.51 3kit s PHE 29 CO 0.19 -0.69 0.86 0.50 -0.00 0.00 0.00 175.22 176.09 3kit s ARG 30 N 1.62 3.52 -0.16 10.12 6.06 -1.26 -1.78 118.95 137.08 3kit s ARG 30 Ca -0.03 0.35 -0.28 0.00 -2.50 0.00 0.00 55.73 53.26 3kit s ARG 30 Cb -0.18 -2.28 0.09 0.00 0.06 0.00 0.00 34.95 32.64 3kit s ARG 30 CO -0.07 -0.34 0.80 0.45 -2.50 0.00 0.00 175.30 173.64 3kit s SER 31 N -4.14 -0.60 0.39 -2.12 0.15 -1.19 -4.92 113.70 101.27 3kit s SER 31 Ca 0.50 0.88 0.14 0.00 0.70 0.00 0.00 55.95 58.16 3kit s SER 31 Cb -0.10 0.79 0.97 0.00 -1.71 0.00 0.00 66.02 65.97 3kit s SER 31 CO 0.48 -0.40 1.85 -0.07 1.20 0.00 0.00 173.24 176.29 3kit h LEU 32 N 3.61 0.52 0.01 3.45 3.38 -2.06 -3.16 115.31 121.07 3kit h LEU 32 Ca -0.26 0.05 -0.39 0.00 0.09 0.00 0.00 57.88 57.37 3kit h LEU 32 Cb 1.15 -0.05 -0.06 0.00 0.09 0.00 0.00 40.66 41.79 3kit h LEU 32 CO 0.25 0.22 -2.42 1.17 0.09 0.00 0.00 178.44 177.74 3kit n LYS 33 N -4.56 0.66 0.00 1.13 4.81 -1.26 -5.06 118.16 113.88 3kit n LYS 33 Ca 0.20 0.16 0.00 0.00 -0.87 0.00 0.00 58.31 57.80 3kit n LYS 33 Cb 0.63 -1.54 0.00 0.00 0.02 0.00 0.00 35.03 34.14 3kit n LYS 33 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3kit n HIS 34 N -3.28 0.00 -2.70 5.64 8.25 -1.19 -4.89 115.22 117.05 3kit n HIS 34 Ca -0.44 0.00 0.01 0.00 -0.26 0.00 0.00 57.72 57.03 3kit n HIS 34 Cb 1.00 0.00 0.01 0.00 1.12 0.00 0.00 29.99 32.12 3kit n HIS 34 CO 0.00 0.00 0.00 -1.50 0.64 0.00 0.00 176.34 175.48 3kit s ILE 35 N 1.62 -0.10 0.49 1.59 2.07 -1.26 -3.15 121.20 122.46 3kit s ILE 35 Ca 0.00 -0.01 -0.04 0.00 -1.41 0.00 0.00 60.65 59.19 3kit s ILE 35 Cb 0.00 0.00 0.11 0.00 0.13 0.00 0.00 42.46 42.70 3kit s ILE 35 CO 0.00 0.00 0.67 -1.22 -1.91 0.00 0.00 174.94 172.48 3kit n TYR 36 N 3.50 -3.50 0.00 3.50 4.02 -0.73 -3.30 117.16 120.65 3kit n TYR 36 Ca 0.05 -0.89 0.00 0.00 -0.01 0.00 0.00 57.90 57.06 3kit n TYR 36 Cb 0.64 -0.50 0.00 0.00 -0.02 0.00 0.00 39.34 39.46 3kit n TYR 36 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kit n ALA 37 N -3.19 0.00 -2.63 -0.72 0.00 -1.19 -2.16 120.51 110.63 3kit n ALA 37 Ca -0.11 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.08 3kit n ALA 37 Cb 0.34 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.64 3kit n ALA 37 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 3kit s GLN 38 N 0.00 1.52 -0.41 0.00 -2.07 0.51 -2.52 119.66 116.70 3kit s GLN 38 Ca 0.00 -0.62 -0.21 0.00 -1.82 0.00 0.00 55.36 52.72 3kit s GLN 38 Cb 0.00 -1.42 0.02 0.00 -1.09 0.00 0.00 33.01 30.52 3kit s GLN 38 CO 0.00 0.33 0.65 0.42 -1.32 0.00 0.00 175.29 175.37 3kit s ILE 39 N -0.26 4.84 0.23 3.63 1.01 -0.72 -0.81 121.20 129.12 3kit s ILE 39 Ca 0.03 0.30 0.09 0.00 0.00 0.00 0.00 60.65 61.07 3kit s ILE 39 Cb -0.08 -4.17 -0.04 0.00 0.01 0.00 0.00 42.46 38.18 3kit s ILE 39 CO 0.00 -0.51 0.01 -0.63 0.00 0.00 0.00 174.94 173.81 3kit s ILE 40 N 2.81 3.60 -0.19 2.92 1.01 0.06 -1.23 121.20 130.18 3kit s ILE 40 Ca 0.24 -1.71 0.01 0.00 0.00 0.00 0.00 60.65 59.18 3kit s ILE 40 Cb -0.14 -2.88 0.04 0.00 0.01 0.00 0.00 42.46 39.49 3kit s ILE 40 CO 0.18 -0.28 -0.09 -0.62 0.00 0.00 0.00 174.94 174.13 3kit s ASP 41 N -3.43 3.25 0.92 3.58 2.15 -0.84 -0.76 116.67 121.55 3kit s ASP 41 Ca 0.30 -0.83 -0.10 0.00 0.43 0.00 0.00 52.55 52.35 3kit s ASP 41 Cb -0.07 -1.15 0.15 0.00 -0.30 0.00 0.00 42.92 41.55 3kit s ASP 41 CO 0.20 -0.15 0.94 0.47 -0.17 0.00 0.00 175.17 176.45 3kit n ASP 42 N 4.73 0.28 0.00 -0.34 9.92 -1.26 -2.68 116.55 127.19 3kit n ASP 42 Ca -0.14 -1.46 0.00 0.00 -0.53 0.00 0.00 54.79 52.66 3kit n ASP 42 Cb 0.47 -0.70 0.00 0.00 -0.64 0.00 0.00 41.12 40.25 3kit n ASP 42 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3kit n GLU 43 N -2.94 0.00 0.00 -1.24 1.02 -1.26 -4.26 120.64 111.96 3kit n GLU 43 Ca 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.26 3kit n GLU 43 Cb 0.43 -3.06 0.00 0.00 -0.02 0.00 0.00 31.44 28.79 3kit n GLU 43 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3kit n LYS 44 N -2.00 2.26 -3.72 3.49 4.76 -1.25 -5.06 118.16 116.65 3kit n LYS 44 Ca 0.00 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 55.11 3kit n LYS 44 Cb 0.00 -0.77 0.04 0.00 -1.84 0.00 0.00 35.03 32.46 3kit n LYS 44 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kit n GLY 45 N 1.60 -0.99 3.33 0.72 0.00 -1.09 -5.00 105.19 103.76 3kit n GLY 45 Ca 0.00 0.45 -0.15 0.00 0.00 0.00 0.00 46.02 46.32 3kit n GLY 45 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kit s VAL 46 N -3.45 0.04 -0.04 1.61 1.01 -1.17 -5.06 120.40 113.33 3kit s VAL 46 Ca 0.46 -0.30 -0.03 0.00 0.00 0.00 0.00 61.98 62.11 3kit s VAL 46 Cb -0.18 -0.74 -0.04 0.00 0.00 0.00 0.00 36.38 35.43 3kit s VAL 46 CO 0.87 -0.17 0.13 -0.89 0.00 0.00 0.00 175.10 175.05 3kit s THR 47 N -1.21 5.18 -0.16 3.92 2.01 -1.26 -1.98 115.64 122.14 3kit s THR 47 Ca -0.12 -0.13 0.07 0.00 0.31 0.00 0.00 61.69 61.82 3kit s THR 47 Cb -0.03 -3.35 -0.14 0.00 0.01 0.00 0.00 72.50 68.99 3kit s THR 47 CO 0.06 0.44 -0.05 0.18 -0.69 0.00 0.00 174.62 174.55 3kit n LEU 48 N 1.39 1.48 -3.99 4.42 4.32 -0.36 -4.99 117.00 119.26 3kit n LEU 48 Ca -0.15 -0.05 -0.10 0.00 -0.02 0.00 0.00 56.01 55.70 3kit n LEU 48 Cb 0.53 -0.13 -0.11 0.00 -1.62 0.00 0.00 43.42 42.09 3kit n LEU 48 CO 0.38 0.57 -0.37 -0.69 -1.22 0.00 0.00 177.39 176.06 3kit s VAL 49 N -2.35 0.18 -0.11 4.08 1.01 -1.21 -5.03 120.40 116.97 3kit s VAL 49 Ca -0.15 -0.89 -0.06 0.00 0.00 0.00 0.00 61.98 60.87 3kit s VAL 49 Cb 0.05 -0.31 0.05 0.00 0.00 0.00 0.00 36.38 36.17 3kit s VAL 49 CO 0.49 -0.45 0.27 -0.94 0.00 0.00 0.00 175.10 174.47 3kit s SER 50 N -1.40 -0.29 -0.22 3.32 1.04 -1.26 -1.75 113.70 113.13 3kit s SER 50 Ca -0.14 0.57 -0.04 0.00 0.48 0.00 0.00 55.95 56.82 3kit s SER 50 Cb -0.09 0.47 0.08 0.00 0.10 0.00 0.00 66.02 66.57 3kit s SER 50 CO -0.01 -0.16 0.09 0.00 0.98 0.00 0.00 173.24 174.14 3kit s ALA 51 N 1.13 0.71 0.77 5.32 0.00 -1.05 -4.87 121.76 123.77 3kit s ALA 51 Ca -0.08 -0.74 -0.01 0.00 0.00 0.00 0.00 51.96 51.12 3kit s ALA 51 Cb -0.09 -1.22 0.15 0.00 0.00 0.00 0.00 23.12 21.96 3kit s ALA 51 CO -0.08 -1.35 1.05 -1.12 0.00 0.00 0.00 175.76 174.26 3kit s SER 52 N 2.02 4.08 0.00 0.00 0.01 -1.26 -3.20 113.70 115.35 3kit s SER 52 Ca 0.04 -0.47 0.00 0.00 1.31 0.00 0.00 55.95 56.83 3kit s SER 52 Cb -0.16 0.22 0.00 0.00 0.21 0.00 0.00 66.02 66.29 3kit s SER 52 CO -0.18 -2.06 0.00 -0.24 0.41 0.00 0.00 173.24 171.17 3kit n SER 53 N -2.96 0.00 0.04 2.44 2.88 -1.21 -4.39 113.62 110.42 3kit n SER 53 Ca 0.17 0.00 0.08 0.00 -1.33 0.00 0.00 58.87 57.79 3kit n SER 53 Cb 0.61 0.00 0.36 0.00 -0.75 0.00 0.00 64.21 64.43 3kit n SER 53 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3kit n LEU 54 N 0.00 0.21 0.00 2.46 -0.00 -1.26 -0.79 117.00 117.62 3kit n LEU 54 Ca 0.00 0.55 0.08 0.00 -0.00 0.00 0.00 56.01 56.65 3kit n LEU 54 Cb 0.00 -0.53 0.50 0.00 -0.00 0.00 0.00 43.42 43.39 3kit n LEU 54 CO 0.00 -0.36 0.71 0.00 -0.00 0.00 0.00 177.39 177.74 3kit n ALA 55 N -1.59 2.24 -0.56 1.96 0.00 -1.26 0.06 120.51 121.36 3kit n ALA 55 Ca 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3kit n ALA 55 Cb 0.18 -1.27 0.00 0.00 0.00 0.00 0.00 19.45 18.36 3kit n ALA 55 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3kit n LEU 56 N -0.91 0.69 -2.20 0.00 0.00 0.03 -4.86 117.00 109.75 3kit n LEU 56 Ca 0.13 -0.69 0.00 0.00 0.00 0.00 0.00 56.01 55.45 3kit n LEU 56 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.48 3kit n LEU 56 CO 0.09 0.17 -0.48 0.29 0.00 0.00 0.00 177.39 177.47 3kit n LYS 57 N -0.12 -5.45 -3.72 1.96 4.76 0.11 -5.03 118.16 110.66 3kit n LYS 57 Ca 0.00 3.87 -0.01 0.00 -2.87 0.00 0.00 58.31 59.30 3kit n LYS 57 Cb 0.28 -4.42 -0.00 0.00 -1.84 0.00 0.00 35.03 29.04 3kit n LYS 57 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 3kit s LEU 58 N -0.54 -0.10 0.44 -0.35 2.96 -1.26 -4.91 118.68 114.92 3kit s LEU 58 Ca 0.00 -0.31 -0.08 0.00 -0.22 0.00 0.00 54.13 53.53 3kit s LEU 58 Cb 0.00 1.77 -0.07 0.00 0.50 0.00 0.00 46.19 48.40 3kit s LEU 58 CO 0.00 -0.62 -0.37 1.17 -1.32 0.00 0.00 176.35 175.21 3kit n LYS 59 N -0.53 0.00 -0.95 1.98 4.81 -1.26 -4.82 118.16 117.38 3kit n LYS 59 Ca -0.06 0.00 -0.08 0.00 -0.87 0.00 0.00 58.31 57.30 3kit n LYS 59 Cb 0.61 -0.44 0.26 0.00 0.02 0.00 0.00 35.03 35.49 3kit n LYS 59 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kit n GLY 60 N 1.54 3.54 0.00 3.14 0.00 -1.26 -4.92 105.19 107.22 3kit n GLY 60 Ca -0.01 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.11 3kit n GLY 60 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3kit n ASN 61 N -0.22 0.00 0.00 1.61 2.85 -1.26 -5.11 115.26 113.13 3kit n ASN 61 Ca 0.39 -0.52 0.00 0.00 -0.11 0.00 0.00 54.58 54.35 3kit n ASN 61 Cb 1.33 0.00 0.00 0.00 1.24 0.00 0.00 39.78 42.35 3kit n ASN 61 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 3kit n LYS 62 N -0.52 0.00 -0.32 1.20 4.76 -1.26 -4.57 118.16 117.45 3kit n LYS 62 Ca 0.00 0.00 0.33 0.00 -2.87 0.00 0.00 58.31 55.77 3kit n LYS 62 Cb 0.00 0.00 0.71 0.00 -1.84 0.00 0.00 35.03 33.90 3kit n LYS 62 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 3kit h THR 63 N 0.00 0.42 0.16 -0.18 1.35 -1.96 0.45 112.91 113.15 3kit h THR 63 Ca 0.00 -0.02 -0.28 0.00 -0.55 0.00 0.00 66.41 65.55 3kit h THR 63 Cb 0.00 0.35 0.03 0.00 -1.73 0.00 0.00 68.15 66.80 3kit h THR 63 CO 0.00 0.01 -1.21 -0.33 -0.25 0.00 0.00 175.52 173.74 3kit h GLU 64 N 0.06 0.54 0.00 4.72 3.07 -1.98 -2.94 114.58 118.05 3kit h GLU 64 Ca 0.57 -0.79 0.00 0.00 -0.50 0.00 0.00 59.36 58.64 3kit h GLU 64 Cb 2.14 0.28 0.00 0.00 -0.84 0.00 0.00 28.75 30.33 3kit h GLU 64 CO -0.06 1.36 0.00 0.28 -1.40 0.00 0.00 179.01 179.19 3kit h VAL 65 N 0.11 0.00 0.00 3.13 2.07 -0.49 -2.99 116.25 118.08 3kit h VAL 65 Ca -0.20 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 67.21 3kit h VAL 65 Cb 1.91 0.73 0.00 0.00 -1.52 0.00 0.00 31.29 32.42 3kit h VAL 65 CO 0.23 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.82 3kit n ALA 66 N -1.80 -0.27 -0.38 1.67 0.00 0.32 -1.75 120.51 118.29 3kit n ALA 66 Ca -0.00 0.00 0.01 0.00 0.00 0.00 0.00 53.44 53.45 3kit n ALA 66 Cb 0.12 0.00 0.07 0.00 0.00 0.00 0.00 19.45 19.64 3kit n ALA 66 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kit h ARG 67 N 0.00 -0.00 -0.07 0.00 3.08 -1.56 0.21 114.38 116.04 3kit h ARG 67 Ca 0.00 0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.09 3kit h ARG 67 Cb 0.00 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 29.99 3kit h ARG 67 CO 0.00 -0.00 -0.40 1.96 -1.07 0.00 0.00 179.97 180.46 3kit h GLN 68 N -0.00 -0.49 0.00 0.04 4.20 -1.60 0.50 115.11 117.76 3kit h GLN 68 Ca 0.39 0.03 0.00 0.00 0.06 0.00 0.00 58.65 59.13 3kit h GLN 68 Cb 0.64 0.11 0.00 0.00 0.30 0.00 0.00 27.48 28.53 3kit h GLN 68 CO -1.00 -0.33 0.00 -0.24 -0.67 0.00 0.00 178.83 176.59 3kit h VAL 69 N -0.51 0.00 0.14 -0.54 3.04 0.03 -2.35 116.25 116.05 3kit h VAL 69 Ca 0.07 -0.12 -0.01 0.00 -1.01 0.00 0.00 66.70 65.62 3kit h VAL 69 Cb 0.62 0.99 0.00 0.00 -2.01 0.00 0.00 31.29 30.90 3kit h VAL 69 CO -0.35 0.00 -0.07 1.23 -1.01 0.00 0.00 177.57 177.38 3kit h GLY 70 N 0.61 -0.19 1.01 3.17 0.00 0.27 -2.50 103.07 105.44 3kit h GLY 70 Ca 0.00 0.07 0.04 0.00 0.00 0.00 0.00 47.33 47.44 3kit h GLY 70 CO 0.00 -0.07 0.45 3.21 0.00 0.00 0.00 176.54 180.13 3kit h ARG 71 N -0.56 0.00 0.00 4.80 3.08 -0.65 -0.01 114.38 121.05 3kit h ARG 71 Ca -0.02 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kit h ARG 71 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.19 3kit h ARG 71 CO 0.03 0.00 -0.00 0.00 -1.07 0.00 0.00 179.97 178.93 3kit h ALA 72 N 1.24 -0.00 -0.89 0.04 0.00 -1.45 0.06 119.26 118.26 3kit h ALA 72 Ca 0.07 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 3kit h ALA 72 Cb 0.98 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 3kit h ALA 72 CO -0.00 -0.13 0.50 1.25 0.00 0.00 0.00 179.25 180.87 3kit h LEU 73 N -0.75 1.11 0.29 0.00 6.46 -0.57 -2.88 115.31 118.97 3kit h LEU 73 Ca -0.00 -0.10 -0.01 0.00 -0.12 0.00 0.00 57.88 57.65 3kit h LEU 73 Cb 0.74 -0.28 0.00 0.00 -0.73 0.00 0.00 40.66 40.39 3kit h LEU 73 CO 0.00 0.88 -0.14 0.00 -0.62 0.00 0.00 178.44 178.57 3kit h ALA 74 N 1.27 -0.38 -0.69 1.25 0.00 -1.28 -2.73 119.26 116.70 3kit h ALA 74 Ca 0.31 -0.15 0.12 0.00 0.00 0.00 0.00 54.91 55.19 3kit h ALA 74 Cb 0.02 0.15 -0.13 0.00 0.00 0.00 0.00 17.79 17.83 3kit h ALA 74 CO -0.05 -0.61 -0.30 1.49 0.00 0.00 0.00 179.25 179.79 3kit h GLU 75 N -0.60 -0.09 0.00 0.00 4.81 -0.83 0.84 114.58 118.70 3kit h GLU 75 Ca -0.04 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 3kit h GLU 75 Cb 0.44 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.84 3kit h GLU 75 CO 0.06 -0.06 0.00 0.87 -0.73 0.00 0.00 179.01 179.15 3kit h LYS 76 N -0.09 0.00 0.07 1.92 1.57 -1.52 -3.23 116.57 115.29 3kit h LYS 76 Ca 0.29 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 59.06 3kit h LYS 76 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.87 3kit h LYS 76 CO -0.75 0.00 -0.03 0.00 -0.57 0.00 0.00 179.45 178.10 3kit h ALA 77 N 2.02 -0.46 -0.52 3.86 0.00 0.10 -3.25 119.26 121.01 3kit h ALA 77 Ca 0.00 -0.02 0.15 0.00 0.00 0.00 0.00 54.91 55.04 3kit h ALA 77 Cb 0.26 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 3kit h ALA 77 CO 0.00 -0.45 0.80 -0.07 0.00 0.00 0.00 179.25 179.53 3kit h LEU 78 N -0.19 0.00 -1.25 0.00 3.38 -1.50 0.74 115.31 116.49 3kit h LEU 78 Ca -0.01 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.89 3kit h LEU 78 Cb 0.07 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.81 3kit h LEU 78 CO 0.02 0.00 -0.28 0.00 0.09 0.00 0.00 178.44 178.27 3kit h ALA 79 N 0.89 1.38 0.00 1.53 0.00 -1.59 -2.92 119.26 118.55 3kit h ALA 79 Ca 0.25 -0.30 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3kit h ALA 79 Cb 1.84 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.55 3kit h ALA 79 CO -0.00 0.44 -1.53 1.28 0.00 0.00 0.00 179.25 179.44 3kit n LEU 80 N -4.16 0.39 0.00 0.00 4.77 0.25 -5.00 117.00 113.25 3kit n LEU 80 Ca -0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 56.01 55.90 3kit n LEU 80 Cb 0.36 -0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.43 3kit n LEU 80 CO 0.39 0.04 0.00 0.61 -1.33 0.00 0.00 177.39 177.10 3kit n GLY 81 N 1.32 0.83 3.41 -0.72 0.00 -0.83 -5.05 105.19 104.15 3kit n GLY 81 Ca -0.01 -0.16 -0.14 0.00 0.00 0.00 0.00 46.02 45.71 3kit n GLY 81 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kit n ILE 82 N 0.00 0.00 -0.07 -0.61 2.08 -1.24 -4.74 119.36 114.78 3kit n ILE 82 Ca 0.00 -0.44 -0.21 0.00 0.56 0.00 0.00 62.75 62.66 3kit n ILE 82 Cb 0.00 -0.68 -0.12 0.00 -0.75 0.00 0.00 39.64 38.09 3kit n ILE 82 CO 0.00 0.00 0.00 0.50 0.56 0.00 0.00 176.55 177.61 3kit h LYS 83 N 10.99 0.08 -6.41 0.38 3.64 -1.95 -3.36 116.57 119.94 3kit h LYS 83 Ca 0.02 -0.13 -0.67 0.00 -1.27 0.00 0.00 60.65 58.60 3kit h LYS 83 Cb 1.06 0.05 -0.30 0.00 -0.41 0.00 0.00 32.23 32.63 3kit h LYS 83 CO 1.27 1.06 -0.88 1.14 -2.27 0.00 0.00 179.45 179.78 3kit s GLN 84 N -2.41 1.94 0.00 1.90 -2.07 -1.26 0.24 119.66 118.00 3kit s GLN 84 Ca -0.26 -0.88 0.00 0.00 -1.82 0.00 0.00 55.36 52.40 3kit s GLN 84 Cb 0.05 -1.89 0.00 0.00 -1.09 0.00 0.00 33.01 30.08 3kit s GLN 84 CO 0.65 0.52 0.00 1.33 -1.32 0.00 0.00 175.29 176.47 3kit n VAL 85 N 2.44 0.00 -4.30 3.63 0.24 -1.26 -4.86 118.33 114.23 3kit n VAL 85 Ca -0.16 0.00 -0.23 0.00 -2.04 0.00 0.00 64.34 61.92 3kit n VAL 85 Cb 0.52 0.00 -0.12 0.00 -1.47 0.00 0.00 33.84 32.77 3kit n VAL 85 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kit s ALA 86 N -1.31 1.84 -0.37 2.33 0.00 -0.56 -4.25 121.76 119.45 3kit s ALA 86 Ca 0.00 -1.33 -0.14 0.00 0.00 0.00 0.00 51.96 50.49 3kit s ALA 86 Cb 0.00 -0.21 -0.00 0.00 0.00 0.00 0.00 23.12 22.91 3kit s ALA 86 CO 0.00 0.29 0.29 0.12 0.00 0.00 0.00 175.76 176.46 3kit s PHE 87 N -1.56 3.23 0.00 0.00 5.36 -1.26 -0.78 117.98 122.97 3kit s PHE 87 Ca 0.10 -0.32 0.00 0.00 -0.96 0.00 0.00 56.93 55.75 3kit s PHE 87 Cb -0.08 -2.56 0.00 0.00 -0.34 0.00 0.00 43.02 40.03 3kit s PHE 87 CO 0.05 -0.46 0.00 -3.47 -1.46 0.00 0.00 175.22 169.88 3kit n ASP 88 N 5.19 0.00 -2.06 6.13 4.64 -0.68 -4.93 116.55 124.83 3kit n ASP 88 Ca -0.11 0.00 -0.01 0.00 -1.38 0.00 0.00 54.79 53.29 3kit n ASP 88 Cb 0.49 0.00 -0.01 0.00 -1.04 0.00 0.00 41.12 40.56 3kit n ASP 88 CO 0.00 0.00 0.00 -1.14 -0.82 0.00 0.00 177.20 175.24 3kit n ARG 89 N 0.00 -3.75 0.00 -0.67 3.00 -1.26 -4.79 116.66 109.20 3kit n ARG 89 Ca 0.00 2.87 0.00 0.00 -0.00 0.00 0.00 57.85 60.72 3kit n ARG 89 Cb 0.00 -3.71 0.00 0.00 0.00 0.00 0.00 32.46 28.75 3kit n ARG 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3kit n GLY 90 N 1.33 -0.97 0.00 5.14 0.00 -1.26 -2.56 105.19 106.87 3kit n GLY 90 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3kit n GLY 90 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kit n PRO 91 N 0.00 0.00 0.00 1.61 -0.04 -1.26 -4.41 135.00 130.90 3kit n PRO 91 Ca 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.47 3kit n PRO 91 Cb 0.00 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 31.95 3kit n PRO 91 CO 0.00 0.00 0.00 2.48 -0.04 0.00 0.00 175.50 177.94 3kit n TYR 92 N -0.85 0.00 -3.40 0.54 4.11 -1.06 -4.81 117.16 111.70 3kit n TYR 92 Ca 0.00 0.00 -0.19 0.00 -0.00 0.00 0.00 57.90 57.71 3kit n TYR 92 Cb 0.01 -0.03 0.08 0.00 -0.00 0.00 0.00 39.34 39.39 3kit n TYR 92 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.86 178.03 3kit n LYS 93 N -1.16 -6.64 0.00 -3.48 3.00 -1.26 -4.58 118.16 104.04 3kit n LYS 93 Ca 0.00 0.76 0.00 0.00 -0.00 0.00 0.00 58.31 59.07 3kit n LYS 93 Cb 0.00 -5.55 0.00 0.00 0.00 0.00 0.00 35.03 29.48 3kit n LYS 93 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.40 178.38 3kit n TYR 94 N -4.33 0.00 -3.83 5.64 9.36 -1.26 -4.80 117.16 117.93 3kit n TYR 94 Ca -0.12 0.00 -0.07 0.00 3.32 0.00 0.00 57.90 61.03 3kit n TYR 94 Cb 0.60 0.00 0.02 0.00 -0.63 0.00 0.00 39.34 39.33 3kit n TYR 94 CO 0.00 0.00 0.00 -1.58 0.22 0.00 0.00 176.86 175.50 3kit s HIS 95 N 0.00 0.12 0.00 2.98 2.46 -1.26 -5.05 115.29 114.53 3kit s HIS 95 Ca 0.00 -0.72 0.00 0.00 0.47 0.00 0.00 55.06 54.81 3kit s HIS 95 Cb 0.00 0.80 0.00 0.00 -0.13 0.00 0.00 32.58 33.25 3kit s HIS 95 CO 0.00 -1.39 0.00 0.41 -2.47 0.00 0.00 174.74 171.29 3kit n GLY 96 N -0.59 0.90 0.85 1.59 0.00 -1.26 -3.03 105.19 103.65 3kit n GLY 96 Ca -0.07 0.75 0.00 0.00 0.00 0.00 0.00 46.02 46.70 3kit n GLY 96 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kit n ARG 97 N 0.00 0.00 -1.56 1.61 0.00 -1.26 -4.81 116.66 110.64 3kit n ARG 97 Ca 0.00 0.00 -0.54 0.00 -0.00 0.00 0.00 57.85 57.31 3kit n ARG 97 Cb 0.00 -1.21 -0.07 0.00 -0.00 0.00 0.00 32.46 31.17 3kit n ARG 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3kit n VAL 98 N 0.75 0.25 -1.30 8.89 0.31 -1.17 -4.82 118.33 121.25 3kit n VAL 98 Ca 0.00 -0.14 -0.25 0.00 -0.01 0.00 0.00 64.34 63.94 3kit n VAL 98 Cb 0.00 -1.39 -0.09 0.00 -0.91 0.00 0.00 33.84 31.45 3kit n VAL 98 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kit n LYS 99 N 6.86 2.81 -0.29 5.55 5.02 -1.26 -4.69 118.16 132.16 3kit n LYS 99 Ca 0.35 -1.86 -0.04 0.00 -2.02 0.00 0.00 58.31 54.73 3kit n LYS 99 Cb 0.17 -2.30 -0.04 0.00 -0.02 0.00 0.00 35.03 32.83 3kit n LYS 99 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kit n ALA 100 N 2.33 2.55 -2.09 7.82 0.00 -1.26 -4.84 120.51 125.02 3kit n ALA 100 Ca 0.55 -0.56 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 3kit n ALA 100 Cb 0.60 -2.31 -0.05 0.00 0.00 0.00 0.00 19.45 17.68 3kit n ALA 100 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.50 177.02 3kit s LEU 101 N 0.00 3.93 0.00 0.00 0.05 -1.26 -5.09 118.68 116.31 3kit s LEU 101 Ca 0.19 1.30 0.00 0.00 0.05 0.00 0.00 54.13 55.67 3kit s LEU 101 Cb 0.09 -4.15 0.00 0.00 -2.05 0.00 0.00 46.19 40.08 3kit s LEU 101 CO -0.00 -0.32 0.00 0.00 -0.55 0.00 0.00 176.35 175.48 3kit n ALA 102 N -0.82 0.00 -0.45 1.48 0.00 -1.26 -4.80 120.51 114.66 3kit n ALA 102 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3kit n ALA 102 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 3kit n ALA 102 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3kit n GLU 103 N 0.00 0.00 -0.38 0.00 -0.58 -1.26 -4.94 120.64 113.48 3kit n GLU 103 Ca 0.00 0.00 -0.14 0.00 -0.42 0.00 0.00 57.16 56.60 3kit n GLU 103 Cb 0.00 0.00 -0.01 0.00 -0.57 0.00 0.00 31.44 30.86 3kit n GLU 103 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kit n GLY 104 N 0.00 -0.38 1.08 0.62 0.00 -1.26 -4.79 105.19 100.46 3kit n GLY 104 Ca 0.00 0.12 0.03 0.00 0.00 0.00 0.00 46.02 46.16 3kit n GLY 104 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kit n ALA 105 N 0.09 3.08 0.08 4.61 0.00 0.65 -4.05 120.51 124.98 3kit n ALA 105 Ca 0.05 -0.79 0.01 0.00 0.00 0.00 0.00 53.44 52.71 3kit n ALA 105 Cb 0.06 -1.05 0.05 0.00 0.00 0.00 0.00 19.45 18.50 3kit n ALA 105 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kit n ARG 106 N 0.25 0.01 -1.60 0.00 0.00 -1.26 -4.51 116.66 109.56 3kit n ARG 106 Ca 0.12 0.38 0.00 0.00 -0.00 0.00 0.00 57.85 58.34 3kit n ARG 106 Cb 0.64 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.60 3kit n ARG 106 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 3kit n GLU 107 N -1.41 -4.52 -0.53 -0.14 4.07 -1.26 -4.80 120.64 112.05 3kit n GLU 107 Ca 0.01 3.39 0.00 0.00 -0.06 0.00 0.00 57.16 60.50 3kit n GLU 107 Cb 0.02 -3.89 0.00 0.00 -0.06 0.00 0.00 31.44 27.51 3kit n GLU 107 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48