#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n PHE 12 N 0.00 1.62 0.00 5.58 -0.00 -1.26 -4.83 117.46 118.57 3kir n PHE 12 Ca 0.00 -2.02 0.00 0.00 -0.00 0.00 0.00 57.45 55.43 3kir n PHE 12 Cb 0.00 -1.04 0.00 0.00 -0.00 0.00 0.00 39.48 38.44 3kir n PHE 12 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 176.76 179.65 3kir n ARG 13 N 0.36 0.00 0.00 3.97 1.85 -1.26 -4.70 116.66 116.88 3kir n ARG 13 Ca 0.34 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 57.19 3kir n ARG 13 Cb 0.58 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.99 3kir n ARG 13 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 3kir n VAL 14 N -0.52 0.00 -3.55 8.89 0.31 -1.26 -4.77 118.33 117.43 3kir n VAL 14 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.24 3kir n VAL 14 Cb 0.00 0.00 -0.00 0.00 -0.91 0.00 0.00 33.84 32.93 3kir n VAL 14 CO 0.00 0.00 0.00 0.54 -1.32 0.00 0.00 176.83 176.05 3kir n ARG 15 N 0.00 -0.91 0.00 5.55 1.74 -1.26 -4.66 116.66 117.12 3kir n ARG 15 Ca 0.00 -0.29 0.14 0.00 -0.77 0.00 0.00 57.85 56.93 3kir n ARG 15 Cb 0.00 -0.03 0.50 0.00 -1.02 0.00 0.00 32.46 31.90 3kir n ARG 15 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 3kir n ASN 16 N 0.11 1.19 -0.07 0.55 0.23 -1.26 -3.05 115.26 112.96 3kir n ASN 16 Ca -0.04 -1.19 0.00 0.00 -0.53 0.00 0.00 54.58 52.82 3kir n ASN 16 Cb 0.13 0.04 0.00 0.00 -2.08 0.00 0.00 39.78 37.87 3kir n ASN 16 CO 0.00 0.00 0.00 -2.11 -0.93 0.00 0.00 177.26 174.22 3kir n ARG 17 N -0.25 0.93 0.04 -3.83 1.85 -1.26 -1.07 116.66 113.07 3kir n ARG 17 Ca 0.16 0.00 0.11 0.00 -1.00 0.00 0.00 57.85 57.13 3kir n ARG 17 Cb 0.34 -1.06 -0.08 0.00 -1.05 0.00 0.00 32.46 30.61 3kir n ARG 17 CO 0.00 0.00 0.00 1.51 -0.01 0.00 0.00 177.63 179.13 3kir n ILE 18 N -0.43 0.26 0.97 8.89 3.06 -1.17 -3.68 119.36 127.25 3kir n ILE 18 Ca 0.00 -0.47 0.00 0.00 -2.50 0.00 0.00 62.75 59.78 3kir n ILE 18 Cb 0.03 -0.07 0.00 0.00 0.54 0.00 0.00 39.64 40.14 3kir n ILE 18 CO 0.00 0.00 0.00 1.17 -2.50 0.00 0.00 176.55 175.22 3kir n LYS 19 N -2.35 0.97 -3.07 9.51 4.81 -0.23 -4.72 118.16 123.07 3kir n LYS 19 Ca -0.01 0.00 -0.45 0.00 -0.87 0.00 0.00 58.31 56.98 3kir n LYS 19 Cb 0.54 -1.20 -0.03 0.00 0.02 0.00 0.00 35.03 34.36 3kir n LYS 19 CO 0.00 0.00 0.00 1.03 1.17 0.00 0.00 177.40 179.60 3kir s ARG 20 N -0.37 3.52 -0.11 1.64 1.81 -1.24 -4.97 118.95 119.23 3kir s ARG 20 Ca 0.00 -1.89 -0.02 0.00 -1.72 0.00 0.00 55.73 52.10 3kir s ARG 20 Cb 0.00 -4.67 0.04 0.00 -0.45 0.00 0.00 34.95 29.87 3kir s ARG 20 CO 0.00 -1.60 0.01 0.99 -0.68 0.00 0.00 175.30 174.02 3kir s THR 21 N 1.98 0.41 0.00 0.02 2.01 -1.26 -4.79 115.64 114.00 3kir s THR 21 Ca 0.25 -0.09 0.00 0.00 0.31 0.00 0.00 61.69 62.17 3kir s THR 21 Cb -0.09 -0.68 0.00 0.00 0.01 0.00 0.00 72.50 71.74 3kir s THR 21 CO -0.07 0.11 0.00 0.61 -0.69 0.00 0.00 174.62 174.58 3kir n GLY 22 N 5.12 0.41 0.86 4.40 0.00 -1.26 -5.12 105.19 109.60 3kir n GLY 22 Ca -0.08 0.00 0.07 0.00 0.00 0.00 0.00 46.02 46.01 3kir n GLY 22 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir n ARG 23 N 0.00 -1.19 -2.30 1.61 1.74 -1.26 -4.87 116.66 110.39 3kir n ARG 23 Ca 0.00 0.91 -0.01 0.00 -0.77 0.00 0.00 57.85 57.99 3kir n ARG 23 Cb 0.00 -1.73 -0.00 0.00 -1.02 0.00 0.00 32.46 29.70 3kir n ARG 23 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 3kir n LEU 24 N -3.00 -3.45 -4.38 0.55 7.99 -1.26 -4.34 117.00 109.11 3kir n LEU 24 Ca -0.02 1.80 -0.35 0.00 -0.01 0.00 0.00 56.01 57.43 3kir n LEU 24 Cb 0.51 -2.31 -0.13 0.00 -0.11 0.00 0.00 43.42 41.38 3kir n LEU 24 CO 0.01 -2.40 -0.36 -0.60 -1.51 0.00 0.00 177.39 172.53 3kir s ARG 25 N -0.28 3.50 -1.16 3.23 3.52 0.06 -1.70 118.95 126.12 3kir s ARG 25 Ca -0.03 -0.58 -0.16 0.00 -0.13 0.00 0.00 55.73 54.84 3kir s ARG 25 Cb 0.00 -3.02 0.14 0.00 -1.56 0.00 0.00 34.95 30.51 3kir s ARG 25 CO 0.07 -0.06 1.44 -1.17 -0.81 0.00 0.00 175.30 174.76 3kir s LEU 26 N 1.16 4.74 -0.61 -0.88 0.20 0.01 -0.74 118.68 122.56 3kir s LEU 26 Ca 0.02 -2.63 -0.28 0.00 0.69 0.00 0.00 54.13 51.93 3kir s LEU 26 Cb -0.15 -2.44 0.01 0.00 -0.43 0.00 0.00 46.19 43.19 3kir s LEU 26 CO 0.00 -0.93 1.41 -0.55 -0.29 0.00 0.00 176.35 176.00 3kir s SER 27 N 3.36 6.07 0.08 3.68 0.15 -0.12 -1.65 113.70 125.28 3kir s SER 27 Ca 0.43 0.12 -0.17 0.00 0.70 0.00 0.00 55.95 57.03 3kir s SER 27 Cb -0.02 -2.55 -0.07 0.00 -1.71 0.00 0.00 66.02 61.68 3kir s SER 27 CO -0.01 -1.79 0.53 -0.69 1.20 0.00 0.00 173.24 172.49 3kir s VAL 28 N 6.21 4.83 -0.21 4.45 1.01 -1.26 -0.39 120.40 135.04 3kir s VAL 28 Ca 0.49 1.04 -0.01 0.00 0.00 0.00 0.00 61.98 63.50 3kir s VAL 28 Cb -0.10 -3.82 0.06 0.00 0.00 0.00 0.00 36.38 32.52 3kir s VAL 28 CO 0.22 0.47 -0.03 0.12 0.00 0.00 0.00 175.10 175.89 3kir s PHE 29 N -1.20 1.83 0.52 5.22 5.99 -0.93 -4.23 117.98 125.17 3kir s PHE 29 Ca 0.30 -1.34 -0.07 0.00 0.00 0.00 0.00 56.93 55.83 3kir s PHE 29 Cb -0.18 -1.36 -0.04 0.00 0.00 0.00 0.00 43.02 41.45 3kir s PHE 29 CO 0.18 -0.69 0.85 0.50 -0.00 0.00 0.00 175.22 176.06 3kir s ARG 30 N 1.59 3.53 -0.17 10.12 6.06 -1.26 -1.74 118.95 137.08 3kir s ARG 30 Ca -0.03 0.33 -0.28 0.00 -2.50 0.00 0.00 55.73 53.24 3kir s ARG 30 Cb -0.18 -2.30 0.09 0.00 0.06 0.00 0.00 34.95 32.63 3kir s ARG 30 CO -0.07 -0.32 0.81 0.45 -2.50 0.00 0.00 175.30 173.68 3kir s SER 31 N -4.13 -0.59 0.40 -2.12 0.15 -1.19 -4.92 113.70 101.30 3kir s SER 31 Ca 0.50 0.86 0.15 0.00 0.70 0.00 0.00 55.95 58.16 3kir s SER 31 Cb -0.10 0.77 1.02 0.00 -1.71 0.00 0.00 66.02 66.00 3kir s SER 31 CO 0.47 -0.39 1.86 -0.07 1.20 0.00 0.00 173.24 176.31 3kir h LEU 32 N 3.59 0.46 0.00 3.45 3.38 -2.06 -3.15 115.31 120.99 3kir h LEU 32 Ca -0.26 0.04 -0.39 0.00 0.09 0.00 0.00 57.88 57.37 3kir h LEU 32 Cb 1.16 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 41.79 3kir h LEU 32 CO 0.24 0.20 -2.46 1.17 0.09 0.00 0.00 178.44 177.68 3kir n LYS 33 N -4.53 0.65 0.00 1.13 4.81 -1.26 -5.06 118.16 113.90 3kir n LYS 33 Ca 0.19 0.15 0.00 0.00 -0.87 0.00 0.00 58.31 57.78 3kir n LYS 33 Cb 0.65 -1.53 0.00 0.00 0.02 0.00 0.00 35.03 34.17 3kir n LYS 33 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3kir n HIS 34 N -3.26 0.00 -2.75 5.64 8.25 -1.19 -4.89 115.22 117.02 3kir n HIS 34 Ca -0.45 0.00 0.02 0.00 -0.26 0.00 0.00 57.72 57.03 3kir n HIS 34 Cb 1.00 0.00 0.01 0.00 1.12 0.00 0.00 29.99 32.11 3kir n HIS 34 CO 0.00 0.00 0.00 -1.50 0.64 0.00 0.00 176.34 175.48 3kir s ILE 35 N 1.56 -0.09 0.43 1.59 2.07 -1.26 -3.19 121.20 122.31 3kir s ILE 35 Ca 0.00 0.00 -0.03 0.00 -1.41 0.00 0.00 60.65 59.21 3kir s ILE 35 Cb 0.00 -0.01 0.09 0.00 0.13 0.00 0.00 42.46 42.67 3kir s ILE 35 CO 0.00 0.00 0.59 -1.22 -1.91 0.00 0.00 174.94 172.40 3kir n TYR 36 N 3.75 -3.38 0.00 3.50 4.02 -0.71 -3.13 117.16 121.21 3kir n TYR 36 Ca 0.05 -0.87 0.00 0.00 -0.01 0.00 0.00 57.90 57.08 3kir n TYR 36 Cb 0.64 -0.44 0.00 0.00 -0.02 0.00 0.00 39.34 39.52 3kir n TYR 36 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3kir n ALA 37 N -3.10 0.00 -2.66 -0.72 0.00 -1.19 -2.20 120.51 110.64 3kir n ALA 37 Ca -0.10 0.00 -0.25 0.00 0.00 0.00 0.00 53.44 53.09 3kir n ALA 37 Cb 0.32 0.00 -0.16 0.00 0.00 0.00 0.00 19.45 19.61 3kir n ALA 37 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.50 178.64 3kir s GLN 38 N 0.00 1.58 -0.39 0.00 -2.07 0.48 -2.56 119.66 116.70 3kir s GLN 38 Ca 0.00 -0.62 -0.21 0.00 -1.82 0.00 0.00 55.36 52.70 3kir s GLN 38 Cb 0.00 -1.46 0.01 0.00 -1.09 0.00 0.00 33.01 30.47 3kir s GLN 38 CO 0.00 0.32 0.68 0.42 -1.32 0.00 0.00 175.29 175.39 3kir s ILE 39 N -0.23 4.82 0.22 3.63 1.01 -0.73 -0.94 121.20 128.99 3kir s ILE 39 Ca 0.02 0.47 0.09 0.00 0.00 0.00 0.00 60.65 61.23 3kir s ILE 39 Cb -0.09 -4.17 -0.04 0.00 0.01 0.00 0.00 42.46 38.17 3kir s ILE 39 CO 0.00 -0.47 0.00 -0.63 0.00 0.00 0.00 174.94 173.85 3kir s ILE 40 N 2.88 3.58 -0.19 2.92 1.01 0.08 -1.22 121.20 130.26 3kir s ILE 40 Ca 0.26 -1.69 0.01 0.00 0.00 0.00 0.00 60.65 59.23 3kir s ILE 40 Cb -0.14 -2.86 0.04 0.00 0.01 0.00 0.00 42.46 39.51 3kir s ILE 40 CO 0.17 -0.26 -0.10 -0.62 0.00 0.00 0.00 174.94 174.14 3kir s ASP 41 N -3.35 3.33 0.92 3.58 2.15 -0.85 -0.76 116.67 121.70 3kir s ASP 41 Ca 0.29 -0.86 -0.10 0.00 0.43 0.00 0.00 52.55 52.32 3kir s ASP 41 Cb -0.08 -1.21 0.16 0.00 -0.30 0.00 0.00 42.92 41.49 3kir s ASP 41 CO 0.19 -0.14 0.95 0.47 -0.17 0.00 0.00 175.17 176.47 3kir n ASP 42 N 4.70 0.30 0.00 -0.34 9.92 -1.26 -2.67 116.55 127.19 3kir n ASP 42 Ca -0.15 -1.48 0.00 0.00 -0.53 0.00 0.00 54.79 52.63 3kir n ASP 42 Cb 0.47 -0.71 0.00 0.00 -0.64 0.00 0.00 41.12 40.24 3kir n ASP 42 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3kir n GLU 43 N -2.97 0.00 0.00 -1.24 1.02 -1.26 -4.26 120.64 111.93 3kir n GLU 43 Ca 0.13 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.27 3kir n GLU 43 Cb 0.44 -2.98 0.00 0.00 -0.02 0.00 0.00 31.44 28.88 3kir n GLU 43 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 3kir n LYS 44 N -2.00 2.16 -3.73 3.49 4.76 -1.25 -5.06 118.16 116.54 3kir n LYS 44 Ca 0.00 0.00 -0.33 0.00 -2.87 0.00 0.00 58.31 55.11 3kir n LYS 44 Cb 0.00 -0.79 0.04 0.00 -1.84 0.00 0.00 35.03 32.44 3kir n LYS 44 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3kir n GLY 45 N 1.64 -0.98 3.32 0.72 0.00 -1.09 -5.00 105.19 103.80 3kir n GLY 45 Ca 0.00 0.44 -0.15 0.00 0.00 0.00 0.00 46.02 46.32 3kir n GLY 45 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3kir s VAL 46 N -3.47 0.04 -0.04 1.61 1.01 -1.18 -5.06 120.40 113.31 3kir s VAL 46 Ca 0.48 -0.34 -0.03 0.00 0.00 0.00 0.00 61.98 62.09 3kir s VAL 46 Cb -0.18 -0.75 -0.04 0.00 0.00 0.00 0.00 36.38 35.41 3kir s VAL 46 CO 0.87 -0.19 0.11 -0.89 0.00 0.00 0.00 175.10 175.01 3kir s THR 47 N -1.36 5.05 -0.16 3.92 2.01 -1.26 -2.00 115.64 121.84 3kir s THR 47 Ca -0.12 -0.18 0.08 0.00 0.31 0.00 0.00 61.69 61.78 3kir s THR 47 Cb -0.03 -3.28 -0.15 0.00 0.01 0.00 0.00 72.50 69.05 3kir s THR 47 CO 0.06 0.44 -0.04 0.18 -0.69 0.00 0.00 174.62 174.56 3kir n LEU 48 N 1.42 1.31 -3.97 4.42 4.32 -0.36 -4.99 117.00 119.15 3kir n LEU 48 Ca -0.15 -0.04 -0.09 0.00 -0.02 0.00 0.00 56.01 55.71 3kir n LEU 48 Cb 0.53 -0.08 -0.11 0.00 -1.62 0.00 0.00 43.42 42.14 3kir n LEU 48 CO 0.37 0.55 -0.35 -0.69 -1.22 0.00 0.00 177.39 176.05 3kir s VAL 49 N -2.35 0.10 -0.12 4.08 1.01 -1.22 -5.03 120.40 116.88 3kir s VAL 49 Ca -0.15 -0.86 -0.07 0.00 0.00 0.00 0.00 61.98 60.91 3kir s VAL 49 Cb 0.05 -0.25 0.05 0.00 0.00 0.00 0.00 36.38 36.22 3kir s VAL 49 CO 0.51 -0.47 0.28 -0.94 0.00 0.00 0.00 175.10 174.49 3kir s SER 50 N -1.38 -0.32 -0.22 3.32 1.04 -1.26 -1.77 113.70 113.10 3kir s SER 50 Ca -0.15 0.60 -0.04 0.00 0.48 0.00 0.00 55.95 56.85 3kir s SER 50 Cb -0.09 0.51 0.08 0.00 0.10 0.00 0.00 66.02 66.61 3kir s SER 50 CO -0.01 -0.16 0.09 0.00 0.98 0.00 0.00 173.24 174.14 3kir s ALA 51 N 1.07 0.72 0.76 5.32 0.00 -1.06 -4.88 121.76 123.69 3kir s ALA 51 Ca -0.08 -0.75 -0.01 0.00 0.00 0.00 0.00 51.96 51.12 3kir s ALA 51 Cb -0.08 -1.23 0.15 0.00 0.00 0.00 0.00 23.12 21.96 3kir s ALA 51 CO -0.08 -1.36 1.03 0.43 0.00 0.00 0.00 175.76 175.79 3kir n SER 52 N 5.18 1.33 0.00 0.00 7.64 -1.26 -3.19 113.62 123.31 3kir n SER 52 Ca -0.07 -2.13 0.00 0.00 1.01 0.00 0.00 58.87 57.68 3kir n SER 52 Cb 0.46 -0.67 0.00 0.00 -1.01 0.00 0.00 64.21 62.99 3kir n SER 52 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 3kir n SER 53 N -2.94 0.00 0.05 6.43 2.88 -1.18 -4.38 113.62 114.47 3kir n SER 53 Ca 0.17 0.00 0.08 0.00 -1.33 0.00 0.00 58.87 57.79 3kir n SER 53 Cb 0.60 0.00 0.36 0.00 -0.75 0.00 0.00 64.21 64.42 3kir n SER 53 CO 0.00 0.00 0.00 -0.11 -1.23 0.00 0.00 175.04 173.70 3kir n LEU 54 N 0.00 0.23 0.00 2.46 -0.00 -1.26 -0.54 117.00 117.89 3kir n LEU 54 Ca 0.00 0.56 0.09 0.00 -0.00 0.00 0.00 56.01 56.66 3kir n LEU 54 Cb 0.00 -0.54 0.52 0.00 -0.00 0.00 0.00 43.42 43.41 3kir n LEU 54 CO 0.00 -0.39 0.73 0.00 -0.00 0.00 0.00 177.39 177.73 3kir n ALA 55 N -1.60 2.23 -0.53 1.96 0.00 -1.26 0.18 120.51 121.49 3kir n ALA 55 Ca 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.36 3kir n ALA 55 Cb 0.17 -1.29 0.00 0.00 0.00 0.00 0.00 19.45 18.34 3kir n ALA 55 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3kir n LEU 56 N -0.94 0.74 -2.20 0.00 0.00 0.30 -4.86 117.00 110.03 3kir n LEU 56 Ca 0.13 -0.74 0.00 0.00 0.00 0.00 0.00 56.01 55.40 3kir n LEU 56 Cb 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.48 3kir n LEU 56 CO 0.10 0.19 -0.48 0.29 0.00 0.00 0.00 177.39 177.48 3kir n LYS 57 N -0.14 -5.51 -3.71 1.96 4.76 0.13 -5.03 118.16 110.62 3kir n LYS 57 Ca 0.00 3.91 -0.01 0.00 -2.87 0.00 0.00 58.31 59.35 3kir n LYS 57 Cb 0.28 -4.46 -0.01 0.00 -1.84 0.00 0.00 35.03 29.01 3kir n LYS 57 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 3kir s LEU 58 N -0.55 -0.09 0.43 -0.35 2.96 -1.26 -4.90 118.68 114.92 3kir s LEU 58 Ca 0.00 -0.29 -0.08 0.00 -0.22 0.00 0.00 54.13 53.54 3kir s LEU 58 Cb 0.00 1.74 -0.07 0.00 0.50 0.00 0.00 46.19 48.36 3kir s LEU 58 CO 0.00 -0.59 -0.38 1.17 -1.32 0.00 0.00 176.35 175.24 3kir n LYS 59 N -0.52 0.00 -0.93 1.98 4.81 -1.26 -4.82 118.16 117.42 3kir n LYS 59 Ca -0.06 0.00 -0.06 0.00 -0.87 0.00 0.00 58.31 57.32 3kir n LYS 59 Cb 0.62 -0.43 0.28 0.00 0.02 0.00 0.00 35.03 35.51 3kir n LYS 59 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kir n GLY 60 N 1.51 3.44 0.00 3.14 0.00 -1.26 -4.93 105.19 107.10 3kir n GLY 60 Ca -0.01 -0.89 0.00 0.00 0.00 0.00 0.00 46.02 45.12 3kir n GLY 60 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3kir n ASN 61 N -0.11 0.00 0.00 1.61 2.85 -1.26 -5.11 115.26 113.24 3kir n ASN 61 Ca 0.37 -0.61 0.00 0.00 -0.11 0.00 0.00 54.58 54.23 3kir n ASN 61 Cb 1.30 0.00 0.00 0.00 1.24 0.00 0.00 39.78 42.32 3kir n ASN 61 CO 0.00 0.00 0.00 0.29 -2.11 0.00 0.00 177.26 175.44 3kir n LYS 62 N -0.61 0.00 -0.36 1.20 4.76 -1.26 -4.56 118.16 117.33 3kir n LYS 62 Ca 0.00 0.00 0.34 0.00 -2.87 0.00 0.00 58.31 55.78 3kir n LYS 62 Cb 0.00 0.00 0.70 0.00 -1.84 0.00 0.00 35.03 33.89 3kir n LYS 62 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 3kir h THR 63 N 0.00 0.37 0.15 -0.18 1.35 -1.96 0.70 112.91 113.35 3kir h THR 63 Ca 0.00 -0.03 -0.30 0.00 -0.55 0.00 0.00 66.41 65.53 3kir h THR 63 Cb 0.00 0.28 0.03 0.00 -1.73 0.00 0.00 68.15 66.73 3kir h THR 63 CO 0.00 0.02 -1.26 -0.33 -0.25 0.00 0.00 175.52 173.70 3kir h GLU 64 N 0.09 0.59 0.00 4.72 3.07 -1.98 -2.81 114.58 118.26 3kir h GLU 64 Ca 0.62 -0.83 0.00 0.00 -0.50 0.00 0.00 59.36 58.65 3kir h GLU 64 Cb 2.26 0.28 0.00 0.00 -0.84 0.00 0.00 28.75 30.45 3kir h GLU 64 CO -0.10 1.38 0.00 0.28 -1.40 0.00 0.00 179.01 179.17 3kir h VAL 65 N 0.21 0.00 0.00 3.13 2.07 0.02 -2.96 116.25 118.71 3kir h VAL 65 Ca -0.20 -0.11 0.00 0.00 0.82 0.00 0.00 66.70 67.21 3kir h VAL 65 Cb 1.94 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 32.48 3kir h VAL 65 CO 0.24 0.00 0.00 0.00 0.02 0.00 0.00 177.57 177.83 3kir n ALA 66 N -1.84 -0.28 -0.37 1.67 0.00 0.43 -1.73 120.51 118.39 3kir n ALA 66 Ca -0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 3kir n ALA 66 Cb 0.12 0.00 0.09 0.00 0.00 0.00 0.00 19.45 19.66 3kir n ALA 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kir n ARG 67 N -1.82 -0.16 0.05 0.00 1.74 -1.13 -0.46 116.66 114.88 3kir n ARG 67 Ca 0.00 1.52 -0.12 0.00 -0.77 0.00 0.00 57.85 58.48 3kir n ARG 67 Cb 0.00 -2.26 -0.06 0.00 -1.02 0.00 0.00 32.46 29.12 3kir n ARG 67 CO 0.00 0.00 0.00 1.96 -1.52 0.00 0.00 177.63 178.07 3kir h GLN 68 N 0.00 -0.49 0.00 5.56 4.20 -1.59 0.42 115.11 123.21 3kir h GLN 68 Ca 0.40 0.03 -0.00 0.00 0.06 0.00 0.00 58.65 59.14 3kir h GLN 68 Cb 0.65 0.11 -0.00 0.00 0.30 0.00 0.00 27.48 28.54 3kir h GLN 68 CO -0.99 -0.33 -0.01 -0.24 -0.67 0.00 0.00 178.83 176.60 3kir h VAL 69 N -0.51 0.08 0.16 -0.54 3.04 0.11 -2.30 116.25 116.28 3kir h VAL 69 Ca 0.06 -0.12 -0.01 0.00 -1.01 0.00 0.00 66.70 65.63 3kir h VAL 69 Cb 0.60 1.11 0.00 0.00 -2.01 0.00 0.00 31.29 30.99 3kir h VAL 69 CO -0.31 0.01 -0.08 1.23 -1.01 0.00 0.00 177.57 177.41 3kir h GLY 70 N 0.40 -0.23 0.95 3.17 0.00 0.24 -2.39 103.07 105.21 3kir h GLY 70 Ca -0.00 0.08 0.06 0.00 0.00 0.00 0.00 47.33 47.47 3kir h GLY 70 CO 0.00 -0.08 0.47 3.21 0.00 0.00 0.00 176.54 180.14 3kir h ARG 71 N -0.52 0.00 0.04 4.80 3.08 -0.53 0.25 114.38 121.50 3kir h ARG 71 Ca -0.02 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kir h ARG 71 Cb 0.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.22 3kir h ARG 71 CO 0.04 0.00 -0.02 0.00 -1.07 0.00 0.00 179.97 178.92 3kir h ALA 72 N 1.24 -0.05 -0.91 0.04 0.00 -1.42 0.69 119.26 118.85 3kir h ALA 72 Ca 0.09 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.68 3kir h ALA 72 Cb 1.03 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.79 3kir h ALA 72 CO -0.00 -0.18 0.57 1.25 0.00 0.00 0.00 179.25 180.89 3kir h LEU 73 N -0.74 1.07 0.33 0.00 6.46 -0.46 -2.83 115.31 119.14 3kir h LEU 73 Ca -0.00 -0.05 -0.02 0.00 -0.12 0.00 0.00 57.88 57.69 3kir h LEU 73 Cb 0.65 -0.27 0.00 0.00 -0.73 0.00 0.00 40.66 40.31 3kir h LEU 73 CO 0.01 0.81 -0.16 0.00 -0.62 0.00 0.00 178.44 178.47 3kir h ALA 74 N 1.31 -0.45 -0.71 1.25 0.00 -1.25 -2.72 119.26 116.70 3kir h ALA 74 Ca 0.33 -0.16 0.13 0.00 0.00 0.00 0.00 54.91 55.21 3kir h ALA 74 Cb -0.09 0.17 -0.13 0.00 0.00 0.00 0.00 17.79 17.74 3kir h ALA 74 CO -0.07 -0.64 -0.28 1.49 0.00 0.00 0.00 179.25 179.75 3kir h GLU 75 N -0.66 -0.07 0.00 0.00 4.81 -0.67 0.82 114.58 118.81 3kir h GLU 75 Ca -0.05 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 3kir h GLU 75 Cb 0.47 0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.86 3kir h GLU 75 CO 0.07 -0.05 0.00 0.87 -0.73 0.00 0.00 179.01 179.18 3kir h LYS 76 N -0.07 0.00 0.11 1.92 1.57 -1.51 -3.22 116.57 115.35 3kir h LYS 76 Ca 0.30 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.08 3kir h LYS 76 Cb 0.56 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.87 3kir h LYS 76 CO -0.76 0.00 -0.05 0.00 -0.57 0.00 0.00 179.45 178.07 3kir h ALA 77 N 2.01 -0.49 -0.31 3.86 0.00 0.98 -3.25 119.26 122.07 3kir h ALA 77 Ca 0.00 -0.03 0.09 0.00 0.00 0.00 0.00 54.91 54.97 3kir h ALA 77 Cb 0.26 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 3kir h ALA 77 CO 0.00 -0.47 0.68 -0.07 0.00 0.00 0.00 179.25 179.38 3kir h LEU 78 N -0.27 0.00 -1.16 0.00 3.38 -1.49 0.80 115.31 116.57 3kir h LEU 78 Ca -0.01 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 3kir h LEU 78 Cb 0.11 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 3kir h LEU 78 CO 0.02 0.00 -0.32 0.00 0.09 0.00 0.00 178.44 178.23 3kir h ALA 79 N 0.94 1.30 0.00 1.53 0.00 -1.58 -2.96 119.26 118.48 3kir h ALA 79 Ca 0.15 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.72 3kir h ALA 79 Cb 1.50 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.21 3kir h ALA 79 CO -0.00 0.49 -1.50 1.28 0.00 0.00 0.00 179.25 179.52 3kir n LEU 80 N -4.11 0.40 0.00 0.00 4.77 0.27 -5.00 117.00 113.33 3kir n LEU 80 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 3kir n LEU 80 Cb 0.40 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 41.46 3kir n LEU 80 CO 0.40 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.07 3kir n GLY 81 N 1.30 0.53 3.44 -0.72 0.00 -0.80 -5.04 105.19 103.89 3kir n GLY 81 Ca -0.01 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.86 3kir n GLY 81 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3kir n ILE 82 N 0.00 0.00 -0.08 -0.61 2.08 -1.23 -4.74 119.36 114.77 3kir n ILE 82 Ca 0.00 -0.43 -0.21 0.00 0.56 0.00 0.00 62.75 62.66 3kir n ILE 82 Cb 0.00 -0.84 -0.12 0.00 -0.75 0.00 0.00 39.64 37.93 3kir n ILE 82 CO 0.00 0.00 0.00 0.50 0.56 0.00 0.00 176.55 177.61 3kir h LYS 83 N 11.22 0.05 -6.48 0.38 3.64 -1.95 -3.36 116.57 120.07 3kir h LYS 83 Ca 0.02 -0.08 -0.68 0.00 -1.27 0.00 0.00 60.65 58.63 3kir h LYS 83 Cb 1.05 0.03 -0.30 0.00 -0.41 0.00 0.00 32.23 32.60 3kir h LYS 83 CO 1.25 1.04 -0.88 1.14 -2.27 0.00 0.00 179.45 179.73 3kir s GLN 84 N -2.38 2.05 0.00 1.90 -2.07 -1.26 0.20 119.66 118.10 3kir s GLN 84 Ca -0.27 -0.89 0.00 0.00 -1.82 0.00 0.00 55.36 52.38 3kir s GLN 84 Cb 0.05 -1.97 0.00 0.00 -1.09 0.00 0.00 33.01 30.00 3kir s GLN 84 CO 0.63 0.53 0.00 1.33 -1.32 0.00 0.00 175.29 176.46 3kir n VAL 85 N 2.48 0.00 -4.29 3.63 0.24 -1.26 -4.86 118.33 114.28 3kir n VAL 85 Ca -0.16 0.00 -0.22 0.00 -2.04 0.00 0.00 64.34 61.92 3kir n VAL 85 Cb 0.51 0.00 -0.12 0.00 -1.47 0.00 0.00 33.84 32.77 3kir n VAL 85 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 3kir s ALA 86 N -1.34 1.79 -0.37 2.33 0.00 -0.69 -4.24 121.76 119.23 3kir s ALA 86 Ca 0.00 -1.32 -0.14 0.00 0.00 0.00 0.00 51.96 50.50 3kir s ALA 86 Cb 0.00 -0.19 -0.00 0.00 0.00 0.00 0.00 23.12 22.93 3kir s ALA 86 CO 0.00 0.26 0.26 0.12 0.00 0.00 0.00 175.76 176.40 3kir s PHE 87 N -1.64 3.23 0.00 0.00 5.36 -1.26 -0.81 117.98 122.86 3kir s PHE 87 Ca 0.09 -0.37 0.00 0.00 -0.96 0.00 0.00 56.93 55.69 3kir s PHE 87 Cb -0.08 -2.51 0.00 0.00 -0.34 0.00 0.00 43.02 40.09 3kir s PHE 87 CO 0.05 -0.45 0.00 -3.47 -1.46 0.00 0.00 175.22 169.89 3kir n ASP 88 N 5.12 0.00 -2.10 6.13 4.64 -0.66 -4.94 116.55 124.75 3kir n ASP 88 Ca -0.12 0.00 -0.01 0.00 -1.38 0.00 0.00 54.79 53.28 3kir n ASP 88 Cb 0.49 0.00 -0.01 0.00 -1.04 0.00 0.00 41.12 40.56 3kir n ASP 88 CO 0.00 0.00 0.00 -1.14 -0.82 0.00 0.00 177.20 175.24 3kir n ARG 89 N 0.00 -3.88 0.00 -0.67 3.00 -1.26 -4.79 116.66 109.05 3kir n ARG 89 Ca 0.00 2.96 0.00 0.00 -0.00 0.00 0.00 57.85 60.81 3kir n ARG 89 Cb 0.00 -3.82 0.00 0.00 0.00 0.00 0.00 32.46 28.64 3kir n ARG 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3kir n GLY 90 N 1.38 -0.87 0.00 5.14 0.00 -1.26 -2.50 105.19 107.08 3kir n GLY 90 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 3kir n GLY 90 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 3kir n PRO 91 N 0.00 0.00 0.00 1.61 -0.04 -1.26 -4.41 135.00 130.90 3kir n PRO 91 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 3kir n PRO 91 Cb 0.00 -1.44 0.00 0.00 -0.04 0.00 0.00 33.50 32.02 3kir n PRO 91 CO 0.00 0.00 0.00 2.48 -0.04 0.00 0.00 175.50 177.94 3kir n TYR 92 N -0.79 0.00 -3.31 0.54 4.11 -1.04 -4.82 117.16 111.85 3kir n TYR 92 Ca 0.00 0.00 -0.17 0.00 -0.00 0.00 0.00 57.90 57.73 3kir n TYR 92 Cb 0.00 -0.02 0.07 0.00 -0.00 0.00 0.00 39.34 39.39 3kir n TYR 92 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.86 178.03 3kir n LYS 93 N -1.26 -6.13 0.00 -3.48 3.00 -1.26 -4.60 118.16 104.42 3kir n LYS 93 Ca 0.00 0.69 0.00 0.00 -0.00 0.00 0.00 58.31 59.00 3kir n LYS 93 Cb 0.00 -5.28 0.00 0.00 0.00 0.00 0.00 35.03 29.75 3kir n LYS 93 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.40 178.38 3kir n TYR 94 N -4.18 0.00 -3.84 5.64 9.36 -1.26 -4.80 117.16 118.08 3kir n TYR 94 Ca -0.09 0.00 -0.07 0.00 3.32 0.00 0.00 57.90 61.06 3kir n TYR 94 Cb 0.58 0.00 0.02 0.00 -0.63 0.00 0.00 39.34 39.32 3kir n TYR 94 CO 0.00 0.00 0.00 -1.58 0.22 0.00 0.00 176.86 175.50 3kir s HIS 95 N 0.00 0.12 0.00 2.98 2.46 -1.26 -5.05 115.29 114.54 3kir s HIS 95 Ca 0.00 -0.71 0.00 0.00 0.47 0.00 0.00 55.06 54.82 3kir s HIS 95 Cb 0.00 0.80 0.00 0.00 -0.13 0.00 0.00 32.58 33.25 3kir s HIS 95 CO 0.00 -1.35 0.00 0.41 -2.47 0.00 0.00 174.74 171.33 3kir n GLY 96 N -0.61 0.91 0.81 1.59 0.00 -1.26 -3.01 105.19 103.63 3kir n GLY 96 Ca -0.06 0.74 0.00 0.00 0.00 0.00 0.00 46.02 46.70 3kir n GLY 96 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3kir n ARG 97 N 0.00 0.00 -1.59 1.61 0.00 -1.26 -4.81 116.66 110.60 3kir n ARG 97 Ca 0.00 0.00 -0.55 0.00 -0.00 0.00 0.00 57.85 57.30 3kir n ARG 97 Cb 0.00 -1.14 -0.07 0.00 -0.00 0.00 0.00 32.46 31.24 3kir n ARG 97 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 3kir n VAL 98 N 0.69 0.27 -1.32 8.89 0.31 -1.16 -4.81 118.33 121.19 3kir n VAL 98 Ca 0.00 -0.12 -0.24 0.00 -0.01 0.00 0.00 64.34 63.97 3kir n VAL 98 Cb 0.00 -1.35 -0.09 0.00 -0.91 0.00 0.00 33.84 31.49 3kir n VAL 98 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3kir n LYS 99 N 6.52 2.68 -0.22 5.55 5.02 -1.26 -4.68 118.16 131.76 3kir n LYS 99 Ca 0.33 -1.90 -0.03 0.00 -2.02 0.00 0.00 58.31 54.69 3kir n LYS 99 Cb 0.16 -2.23 -0.04 0.00 -0.02 0.00 0.00 35.03 32.90 3kir n LYS 99 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kir n ALA 100 N 2.04 2.19 -2.07 7.82 0.00 -1.26 -4.84 120.51 124.39 3kir n ALA 100 Ca 0.52 -0.41 -0.32 0.00 0.00 0.00 0.00 53.44 53.23 3kir n ALA 100 Cb 0.62 -2.28 -0.05 0.00 0.00 0.00 0.00 19.45 17.75 3kir n ALA 100 CO 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 177.50 177.02 3kir s LEU 101 N 0.00 3.90 0.00 0.00 0.05 -1.26 -5.09 118.68 116.27 3kir s LEU 101 Ca 0.15 1.32 0.00 0.00 0.05 0.00 0.00 54.13 55.65 3kir s LEU 101 Cb 0.07 -4.18 0.00 0.00 -2.05 0.00 0.00 46.19 40.03 3kir s LEU 101 CO -0.00 -0.35 0.00 0.00 -0.55 0.00 0.00 176.35 175.45 3kir n ALA 102 N -0.92 0.00 -0.46 1.48 0.00 -1.26 -4.80 120.51 114.55 3kir n ALA 102 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.48 3kir n ALA 102 Cb 0.54 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.99 3kir n ALA 102 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3kir n GLU 103 N 0.00 0.00 -0.43 0.00 -0.58 -1.26 -4.93 120.64 113.44 3kir n GLU 103 Ca 0.00 0.00 -0.16 0.00 -0.42 0.00 0.00 57.16 56.58 3kir n GLU 103 Cb 0.00 0.00 -0.01 0.00 -0.57 0.00 0.00 31.44 30.86 3kir n GLU 103 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 3kir n GLY 104 N 0.00 -0.38 1.03 0.62 0.00 -1.26 -4.79 105.19 100.41 3kir n GLY 104 Ca 0.00 0.14 0.02 0.00 0.00 0.00 0.00 46.02 46.18 3kir n GLY 104 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kir n ALA 105 N 0.15 3.04 0.14 4.61 0.00 0.53 -4.02 120.51 124.96 3kir n ALA 105 Ca 0.06 -0.71 0.02 0.00 0.00 0.00 0.00 53.44 52.80 3kir n ALA 105 Cb 0.06 -1.05 0.08 0.00 0.00 0.00 0.00 19.45 18.54 3kir n ALA 105 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 3kir n ARG 106 N 0.21 0.03 -1.63 0.00 0.00 -1.26 -4.51 116.66 109.50 3kir n ARG 106 Ca 0.11 0.34 0.00 0.00 -0.00 0.00 0.00 57.85 58.30 3kir n ARG 106 Cb 0.61 -1.50 0.00 0.00 0.00 0.00 0.00 32.46 31.57 3kir n ARG 106 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 3kir n GLU 107 N -1.38 -4.64 -0.53 -0.14 4.07 -1.26 -4.80 120.64 111.97 3kir n GLU 107 Ca 0.01 3.47 0.00 0.00 -0.06 0.00 0.00 57.16 60.59 3kir n GLU 107 Cb 0.03 -3.96 0.00 0.00 -0.06 0.00 0.00 31.44 27.45 3kir n GLU 107 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48