#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kir n ASN 2 N 0.00 0.00 -4.55 6.12 3.02 -1.26 -2.98 115.26 115.62 3kir n ASN 2 Ca 0.00 0.00 -0.14 0.00 -0.03 0.00 0.00 54.58 54.41 3kir n ASN 2 Cb 0.00 0.00 -0.09 0.00 -0.61 0.00 0.00 39.78 39.08 3kir n ASN 2 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 3kir n ARG 3 N 0.00 0.44 0.31 3.52 5.12 -1.26 -4.60 116.66 120.20 3kir n ARG 3 Ca 0.00 -0.81 0.18 0.00 -1.93 0.00 0.00 57.85 55.30 3kir n ARG 3 Cb 0.00 -3.35 1.03 0.00 -1.16 0.00 0.00 32.46 28.99 3kir n ARG 3 CO 0.00 0.00 0.00 0.78 -1.93 0.00 0.00 177.63 176.48 3kir h GLY 4 N 21.02 0.00 0.26 -0.13 0.00 -1.98 -1.40 103.07 120.84 3kir h GLY 4 Ca 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.33 3kir h GLY 4 CO 1.08 0.00 -0.04 0.00 0.00 0.00 0.00 176.54 177.58 3kir h ALA 5 N 1.99 -0.11 -0.00 3.60 0.00 -1.88 -3.04 119.26 119.82 3kir h ALA 5 Ca -0.00 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.59 3kir h ALA 5 Cb 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3kir h ALA 5 CO 0.00 -0.19 -0.21 1.25 0.00 0.00 0.00 179.25 180.10 3kir h LEU 6 N -0.85 0.01 -0.63 0.00 6.46 -1.80 0.14 115.31 118.65 3kir h LEU 6 Ca -0.01 -0.00 -0.01 0.00 -0.12 0.00 0.00 57.88 57.73 3kir h LEU 6 Cb 0.59 -0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 40.49 3kir h LEU 6 CO 0.02 0.21 0.34 0.40 -0.62 0.00 0.00 178.44 178.79 3kir h ILE 7 N 0.01 1.20 -0.52 4.05 2.04 -1.35 0.54 117.51 123.49 3kir h ILE 7 Ca -0.00 -0.52 -0.10 0.00 1.00 0.00 0.00 64.86 65.24 3kir h ILE 7 Cb 0.37 0.40 -0.02 0.00 -0.74 0.00 0.00 36.82 36.84 3kir h ILE 7 CO 0.03 0.22 -0.06 0.11 0.00 0.00 0.00 178.15 178.45 3kir h LYS 8 N 0.85 0.95 -0.43 2.37 1.57 -1.01 -1.83 116.57 119.05 3kir h LYS 8 Ca 0.22 -0.33 0.12 0.00 -1.87 0.00 0.00 60.65 58.79 3kir h LYS 8 Cb 0.05 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.28 3kir h LYS 8 CO -0.03 1.00 0.33 -0.07 -0.57 0.00 0.00 179.45 180.10 3kir h LEU 9 N 0.82 0.00 0.39 2.94 3.38 -0.08 -1.79 115.31 120.98 3kir h LEU 9 Ca 0.14 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 58.09 3kir h LEU 9 Cb 0.61 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.36 3kir h LEU 9 CO 0.04 0.00 -0.19 0.58 0.09 0.00 0.00 178.44 178.96 3kir h VAL 10 N 0.00 0.57 -0.92 1.22 2.07 -0.03 -2.94 116.25 116.22 3kir h VAL 10 Ca 0.20 -0.44 0.26 0.00 0.82 0.00 0.00 66.70 67.54 3kir h VAL 10 Cb 0.85 0.78 -0.14 0.00 -1.52 0.00 0.00 31.29 31.26 3kir h VAL 10 CO -0.00 0.08 0.37 -0.33 0.02 0.00 0.00 177.57 177.71 3kir h GLU 11 N -0.80 0.28 -4.86 1.57 3.07 -1.24 -3.11 114.58 109.49 3kir h GLU 11 Ca -0.05 -0.02 -0.56 0.00 -0.50 0.00 0.00 59.36 58.23 3kir h GLU 11 Cb 0.53 -0.06 0.10 0.00 -0.84 0.00 0.00 28.75 28.48 3kir h GLU 11 CO 0.09 0.18 1.56 0.43 -1.40 0.00 0.00 179.01 179.87 3kir n SER 12 N -5.14 1.56 -1.32 1.42 7.64 -1.09 -4.42 113.62 112.27 3kir n SER 12 Ca 0.25 -2.56 -0.09 0.00 1.01 0.00 0.00 58.87 57.48 3kir n SER 12 Cb 0.77 -0.81 0.15 0.00 -1.01 0.00 0.00 64.21 63.31 3kir n SER 12 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3kir n ARG 13 N 7.71 2.28 -0.83 1.43 5.12 -1.18 -4.43 116.66 126.77 3kir n ARG 13 Ca 0.47 -3.49 0.04 0.00 -1.93 0.00 0.00 57.85 52.95 3kir n ARG 13 Cb 0.42 -1.92 0.17 0.00 -1.16 0.00 0.00 32.46 29.98 3kir n ARG 13 CO 0.00 0.00 0.00 0.66 -1.93 0.00 0.00 177.63 176.36 3kir n TYR 14 N -1.00 0.16 -2.72 -1.55 4.02 -1.26 -5.07 117.16 109.73 3kir n TYR 14 Ca 0.34 -1.40 -0.32 0.00 -0.01 0.00 0.00 57.90 56.51 3kir n TYR 14 Cb 0.90 -0.24 -0.04 0.00 -0.02 0.00 0.00 39.34 39.94 3kir n TYR 14 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 3kir s VAL 15 N -2.85 4.62 0.46 -0.72 -7.23 -1.26 -4.78 120.40 108.64 3kir s VAL 15 Ca 0.38 1.01 0.08 0.00 -1.81 0.00 0.00 61.98 61.64 3kir s VAL 15 Cb 0.37 -3.69 0.03 0.00 0.56 0.00 0.00 36.38 33.65 3kir s VAL 15 CO -0.08 -0.50 0.63 -0.13 -0.31 0.00 0.00 175.10 174.70 3kir s ARG 16 N -3.71 2.70 -0.32 4.82 1.81 -1.26 -5.05 118.95 117.94 3kir s ARG 16 Ca 0.56 -1.34 0.03 0.00 -1.72 0.00 0.00 55.73 53.26 3kir s ARG 16 Cb -0.10 -2.73 0.17 0.00 -0.45 0.00 0.00 34.95 31.84 3kir s ARG 16 CO 0.27 -0.42 1.19 -2.37 -0.68 0.00 0.00 175.30 173.29 3kir n THR 17 N -1.95 0.00 -0.88 0.02 5.66 -1.26 -4.97 114.28 110.90 3kir n THR 17 Ca 0.10 -0.69 0.00 0.00 -3.05 0.00 0.00 64.05 60.41 3kir n THR 17 Cb 0.60 0.78 0.00 0.00 -1.55 0.00 0.00 70.33 70.16 3kir n THR 17 CO 0.00 0.00 0.00 -0.90 -3.05 0.00 0.00 175.07 171.12 3kir n ASP 18 N -0.15 0.00 -4.77 1.09 5.75 -1.26 -5.10 116.55 112.12 3kir n ASP 18 Ca -0.19 -0.24 -0.39 0.00 -0.01 0.00 0.00 54.79 53.97 3kir n ASP 18 Cb 0.69 0.00 -0.06 0.00 -1.03 0.00 0.00 41.12 40.73 3kir n ASP 18 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 3kir s LEU 19 N 0.00 4.42 0.94 -2.12 1.43 -1.26 -4.93 118.68 117.15 3kir s LEU 19 Ca 0.00 1.13 -0.14 0.00 -1.03 0.00 0.00 54.13 54.09 3kir s LEU 19 Cb 0.00 -2.88 -0.02 0.00 0.03 0.00 0.00 46.19 43.31 3kir s LEU 19 CO 0.00 0.12 0.07 -2.65 0.23 0.00 0.00 176.35 174.12 3kir n PRO 20 N 2.68 -0.15 -3.53 1.29 -0.02 -1.26 -4.92 135.00 129.08 3kir n PRO 20 Ca -0.07 -0.01 -0.38 0.00 -2.02 0.00 0.00 63.50 61.01 3kir n PRO 20 Cb 0.51 -1.60 -0.10 0.00 -0.02 0.00 0.00 33.50 32.28 3kir n PRO 20 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 3kir s GLU 21 N -3.06 3.98 0.21 -0.52 2.12 -1.26 -5.05 118.70 115.12 3kir s GLU 21 Ca 0.53 -0.20 0.03 0.00 0.36 0.00 0.00 54.97 55.69 3kir s GLU 21 Cb -0.22 -3.65 -0.05 0.00 0.26 0.00 0.00 34.13 30.47 3kir s GLU 21 CO 0.71 -0.19 -0.01 -0.59 -0.54 0.00 0.00 175.26 174.64 3kir s PHE 22 N 1.78 1.48 0.01 5.30 -0.12 -1.26 -5.13 117.98 120.04 3kir s PHE 22 Ca 0.10 -0.92 -0.21 0.00 -0.05 0.00 0.00 56.93 55.84 3kir s PHE 22 Cb -0.16 -0.84 0.04 0.00 -0.63 0.00 0.00 43.02 41.43 3kir s PHE 22 CO 0.10 -0.05 0.48 -0.98 -0.05 0.00 0.00 175.22 174.71 3kir s ARG 23 N -3.86 0.92 0.00 1.99 1.70 -1.26 -5.04 118.95 113.40 3kir s ARG 23 Ca 0.27 -0.14 0.00 0.00 -0.47 0.00 0.00 55.73 55.39 3kir s ARG 23 Cb 0.05 0.42 0.00 0.00 -0.57 0.00 0.00 34.95 34.85 3kir s ARG 23 CO 0.07 -0.30 0.00 -2.30 -1.08 0.00 0.00 175.30 171.69 3kir n PRO 24 N 0.77 0.00 0.04 3.89 -0.02 -1.26 -4.23 135.00 134.19 3kir n PRO 24 Ca -0.19 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.29 3kir n PRO 24 Cb 0.58 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 34.06 3kir n PRO 24 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kir n GLY 25 N 0.00 -0.31 0.00 -1.23 0.00 -1.25 -4.14 105.19 98.27 3kir n GLY 25 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.06 3kir n GLY 25 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3kir n ASP 26 N -2.71 0.00 0.00 1.61 4.64 -1.25 -3.43 116.55 115.41 3kir n ASP 26 Ca 0.00 0.00 0.00 0.00 -1.38 0.00 0.00 54.79 53.41 3kir n ASP 26 Cb 0.00 0.00 0.00 0.00 -1.04 0.00 0.00 41.12 40.08 3kir n ASP 26 CO 0.00 0.00 0.00 1.07 -0.82 0.00 0.00 177.20 177.45 3kir n THR 27 N 0.00 0.00 0.00 5.18 5.66 -1.19 -2.31 114.28 121.62 3kir n THR 27 Ca 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.00 3kir n THR 27 Cb 0.00 -0.05 0.00 0.00 -1.55 0.00 0.00 70.33 68.73 3kir n THR 27 CO 0.00 0.00 0.00 0.52 -3.05 0.00 0.00 175.07 172.54 3kir n VAL 28 N 0.00 0.00 -3.62 1.08 0.31 -1.23 -2.00 118.33 112.87 3kir n VAL 28 Ca 0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 64.34 64.25 3kir n VAL 28 Cb 0.00 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 32.87 3kir n VAL 28 CO 0.00 0.00 0.00 -0.60 -1.32 0.00 0.00 176.83 174.91 3kir s ARG 29 N -0.74 0.43 0.00 5.55 6.06 0.91 -4.50 118.95 126.66 3kir s ARG 29 Ca 0.00 0.32 0.00 0.00 -2.50 0.00 0.00 55.73 53.55 3kir s ARG 29 Cb 0.00 0.21 0.00 0.00 0.06 0.00 0.00 34.95 35.22 3kir s ARG 29 CO 0.00 -0.09 0.00 1.33 -2.50 0.00 0.00 175.30 174.04 3kir n VAL 30 N 1.50 0.00 0.00 7.11 0.24 -1.26 -4.12 118.33 121.81 3kir n VAL 30 Ca -0.10 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.20 3kir n VAL 30 Cb 0.57 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.94 3kir n VAL 30 CO 0.00 0.00 0.00 -1.54 -2.14 0.00 0.00 176.83 173.15 3kir n SER 31 N 0.00 0.00 0.00 -1.34 3.41 0.62 -4.62 113.62 111.69 3kir n SER 31 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3kir n SER 31 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3kir n SER 31 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kir n TYR 32 N 0.00 0.00 0.00 7.33 0.18 -1.26 -3.80 117.16 119.61 3kir n TYR 32 Ca 0.00 0.00 0.00 0.00 1.88 0.00 0.00 57.90 59.78 3kir n TYR 32 Cb 0.00 0.00 0.00 0.00 -0.38 0.00 0.00 39.34 38.96 3kir n TYR 32 CO 0.00 0.00 0.00 1.63 -2.08 0.00 0.00 176.86 176.41 3kir n LYS 33 N 0.00 0.00 -3.49 -3.48 4.76 -1.23 -4.58 118.16 110.15 3kir n LYS 33 Ca 0.00 0.00 -0.24 0.00 -2.87 0.00 0.00 58.31 55.20 3kir n LYS 33 Cb 0.00 0.00 -0.01 0.00 -1.84 0.00 0.00 35.03 33.18 3kir n LYS 33 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3kir s VAL 34 N 0.00 5.13 0.00 -0.18 1.01 -1.26 -4.31 120.40 120.79 3kir s VAL 34 Ca 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 61.98 61.47 3kir s VAL 34 Cb 0.00 -3.85 0.00 0.00 0.00 0.00 0.00 36.38 32.53 3kir s VAL 34 CO 0.00 -0.49 0.00 2.29 0.00 0.00 0.00 175.10 176.90 3kir n LYS 35 N -1.62 0.00 -2.45 2.72 2.85 -1.25 -5.04 118.16 113.37 3kir n LYS 35 Ca -0.05 0.00 -0.12 0.00 -1.05 0.00 0.00 58.31 57.09 3kir n LYS 35 Cb 0.56 0.00 0.01 0.00 -0.65 0.00 0.00 35.03 34.95 3kir n LYS 35 CO 0.00 0.00 0.00 -1.91 -0.05 0.00 0.00 177.40 175.44 3kir n GLU 36 N -1.28 -1.83 -4.06 -1.58 2.13 -1.26 -2.93 120.64 109.82 3kir n GLU 36 Ca 0.00 0.52 -0.31 0.00 0.66 0.00 0.00 57.16 58.03 3kir n GLU 36 Cb 0.00 -4.59 -0.01 0.00 0.27 0.00 0.00 31.44 27.11 3kir n GLU 36 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3kir n GLY 37 N -1.10 -0.39 0.00 8.31 0.00 -1.26 -4.91 105.19 105.84 3kir n GLY 37 Ca -0.10 0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.07 3kir n GLY 37 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 3kir n ASN 38 N -2.80 0.00 0.00 1.61 2.04 -1.15 -5.07 115.26 109.89 3kir n ASN 38 Ca -0.05 -0.29 0.00 0.00 -0.44 0.00 0.00 54.58 53.80 3kir n ASN 38 Cb 0.56 0.00 0.00 0.00 -2.53 0.00 0.00 39.78 37.81 3kir n ASN 38 CO 0.00 0.00 0.00 0.54 -0.44 0.00 0.00 177.26 177.36 3kir n ARG 39 N 0.00 1.10 -0.90 -3.83 1.74 -1.26 -3.88 116.66 109.63 3kir n ARG 39 Ca 0.00 -0.15 -0.14 0.00 -0.77 0.00 0.00 57.85 56.79 3kir n ARG 39 Cb 0.00 -0.54 0.10 0.00 -1.02 0.00 0.00 32.46 31.00 3kir n ARG 39 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36 3kir n THR 40 N -0.20 0.00 -0.39 0.55 -2.24 -1.26 -4.63 114.28 106.11 3kir n THR 40 Ca 0.00 -0.46 0.00 0.00 -2.27 0.00 0.00 64.05 61.32 3kir n THR 40 Cb 0.08 -1.71 0.00 0.00 -2.10 0.00 0.00 70.33 66.59 3kir n THR 40 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 3kir n ARG 41 N -2.43 0.00 -3.92 -0.78 0.00 -1.26 -4.41 116.66 103.86 3kir n ARG 41 Ca 0.08 0.34 -0.35 0.00 -0.00 0.00 0.00 57.85 57.92 3kir n ARG 41 Cb 0.28 -0.05 -0.14 0.00 0.00 0.00 0.00 32.46 32.55 3kir n ARG 41 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.63 178.59 3kir s ILE 42 N 0.00 3.31 0.05 5.15 -4.36 -1.26 -3.52 121.20 120.57 3kir s ILE 42 Ca 0.00 -0.52 -0.00 0.00 -0.26 0.00 0.00 60.65 59.87 3kir s ILE 42 Cb 0.00 -2.51 -0.04 0.00 1.25 0.00 0.00 42.46 41.16 3kir s ILE 42 CO 0.00 0.42 0.19 -1.58 0.24 0.00 0.00 174.94 174.21 3kir s GLN 43 N 1.47 3.38 -0.14 0.37 0.74 -1.26 -4.85 119.66 119.37 3kir s GLN 43 Ca 0.06 -0.45 -0.04 0.00 0.05 0.00 0.00 55.36 54.99 3kir s GLN 43 Cb -0.14 -3.02 -0.03 0.00 1.10 0.00 0.00 33.01 30.92 3kir s GLN 43 CO -0.04 0.62 -0.02 -0.51 -0.55 0.00 0.00 175.29 174.79 3kir s ASP 44 N -2.40 4.98 -0.30 6.67 1.11 -1.26 0.23 116.67 125.70 3kir s ASP 44 Ca 0.33 -0.04 -0.06 0.00 0.18 0.00 0.00 52.55 52.96 3kir s ASP 44 Cb -0.13 -1.71 0.01 0.00 1.07 0.00 0.00 42.92 42.17 3kir s ASP 44 CO 0.26 0.22 0.07 0.12 1.18 0.00 0.00 175.17 177.02 3kir s PHE 45 N 0.05 3.15 -0.46 4.23 5.36 -1.26 -4.87 117.98 124.19 3kir s PHE 45 Ca 0.01 -1.07 -0.05 0.00 -0.96 0.00 0.00 56.93 54.86 3kir s PHE 45 Cb -0.13 -2.24 0.12 0.00 -0.34 0.00 0.00 43.02 40.43 3kir s PHE 45 CO 0.02 -0.60 0.29 -2.00 -1.46 0.00 0.00 175.22 171.46 3kir s GLU 46 N 1.47 2.24 0.00 10.12 2.12 -1.26 -0.06 118.70 133.34 3kir s GLU 46 Ca 0.02 -1.88 0.00 0.00 0.36 0.00 0.00 54.97 53.47 3kir s GLU 46 Cb -0.17 -3.73 0.00 0.00 0.26 0.00 0.00 34.13 30.48 3kir s GLU 46 CO 0.02 -1.13 0.00 0.41 -0.54 0.00 0.00 175.26 174.02 3kir n GLY 47 N 4.60 3.05 3.82 -1.50 0.00 -1.26 -4.83 105.19 109.07 3kir n GLY 47 Ca -0.03 -1.30 -0.38 0.00 0.00 0.00 0.00 46.02 44.31 3kir n GLY 47 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kir s ILE 48 N -2.49 4.91 -0.50 -0.61 1.09 -0.70 -3.17 121.20 119.73 3kir s ILE 48 Ca 0.00 1.00 -0.27 0.00 -1.10 0.00 0.00 60.65 60.28 3kir s ILE 48 Cb 0.00 -3.79 0.03 0.00 -1.06 0.00 0.00 42.46 37.64 3kir s ILE 48 CO 0.00 0.57 1.04 0.54 -0.10 0.00 0.00 174.94 176.98 3kir s VAL 49 N -1.08 4.30 0.19 2.92 0.11 -1.26 0.20 120.40 125.78 3kir s VAL 49 Ca 0.26 0.85 0.09 0.00 -2.93 0.00 0.00 61.98 60.25 3kir s VAL 49 Cb -0.18 -4.55 -0.12 0.00 -1.53 0.00 0.00 36.38 30.00 3kir s VAL 49 CO 0.16 -1.01 1.44 0.40 -3.33 0.00 0.00 175.10 172.76 3kir h ILE 50 N 6.13 1.57 -1.45 7.04 5.03 -0.14 -3.31 117.51 132.39 3kir h ILE 50 Ca -0.24 -2.78 0.13 0.00 -0.12 0.00 0.00 64.86 61.84 3kir h ILE 50 Cb 1.07 2.50 -0.24 0.00 -3.03 0.00 0.00 36.82 37.12 3kir h ILE 50 CO 1.09 0.79 0.65 -0.60 -0.68 0.00 0.00 178.15 179.41 3kir s ARG 51 N -3.15 0.46 -0.10 2.37 3.00 -1.21 -2.24 118.95 118.09 3kir s ARG 51 Ca -0.00 0.09 -0.02 0.00 -1.00 0.00 0.00 55.73 54.81 3kir s ARG 51 Cb 0.11 0.22 0.03 0.00 0.00 0.00 0.00 34.95 35.31 3kir s ARG 51 CO 0.79 -0.15 0.01 0.42 0.00 0.00 0.00 175.30 176.37 3kir s ILE 52 N -1.18 0.42 -0.19 4.11 1.01 -1.26 -0.64 121.20 123.47 3kir s ILE 52 Ca 0.01 -0.03 -0.07 0.00 0.00 0.00 0.00 60.65 60.57 3kir s ILE 52 Cb -0.01 -0.65 -0.04 0.00 0.01 0.00 0.00 42.46 41.78 3kir s ILE 52 CO -0.01 0.17 0.05 0.00 0.00 0.00 0.00 174.94 175.15 3kir s ARG 53 N 1.94 3.91 0.07 2.79 1.70 -0.39 -4.99 118.95 123.98 3kir s ARG 53 Ca 0.04 -0.38 0.02 0.00 -0.47 0.00 0.00 55.73 54.94 3kir s ARG 53 Cb -0.13 -3.20 -0.04 0.00 -0.57 0.00 0.00 34.95 31.01 3kir s ARG 53 CO -0.06 0.21 0.14 1.03 -1.08 0.00 0.00 175.30 175.55 3kir s ARG 54 N 0.52 3.13 -0.32 3.89 0.52 -1.26 -1.65 118.95 123.77 3kir s ARG 54 Ca 0.03 -0.59 0.09 0.00 -0.52 0.00 0.00 55.73 54.74 3kir s ARG 54 Cb -0.13 -2.86 0.31 0.00 0.52 0.00 0.00 34.95 32.79 3kir s ARG 54 CO 0.01 0.58 1.30 -1.71 0.02 0.00 0.00 175.30 175.50 3kir n ASN 55 N 0.34 -1.44 0.00 0.23 5.15 -1.26 -4.93 115.26 113.35 3kir n ASN 55 Ca -0.07 -2.11 0.00 0.00 -0.60 0.00 0.00 54.58 51.80 3kir n ASN 55 Cb 0.51 0.79 0.00 0.00 -0.53 0.00 0.00 39.78 40.55 3kir n ASN 55 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3kir n GLY 56 N -0.89 0.29 0.00 8.20 0.00 -1.26 -4.27 105.19 107.27 3kir n GLY 56 Ca -0.12 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.56 3kir n GLY 56 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3kir n PHE 57 N 0.00 -1.62 -2.07 1.61 -0.00 -1.26 -4.30 117.46 109.82 3kir n PHE 57 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.45 3kir n PHE 57 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.48 3kir n PHE 57 CO 0.00 0.00 0.00 0.27 -0.00 0.00 0.00 176.76 177.03 3kir n ASN 58 N -1.23 0.00 -4.63 -2.13 2.04 -1.26 -4.87 115.26 103.18 3kir n ASN 58 Ca 0.00 0.00 -0.31 0.00 -0.44 0.00 0.00 54.58 53.83 3kir n ASN 58 Cb 0.00 0.00 -0.09 0.00 -2.53 0.00 0.00 39.78 37.16 3kir n ASN 58 CO 0.00 0.00 0.00 0.42 -0.44 0.00 0.00 177.26 177.24 3kir s THR 59 N -2.72 3.78 0.25 5.53 -4.23 -1.26 -4.52 115.64 112.46 3kir s THR 59 Ca 0.00 -0.93 0.05 0.00 -1.18 0.00 0.00 61.69 59.63 3kir s THR 59 Cb 0.00 -2.73 -0.05 0.00 1.34 0.00 0.00 72.50 71.06 3kir s THR 59 CO 0.00 0.24 -0.03 0.42 -0.54 0.00 0.00 174.62 174.71 3kir s THR 60 N -1.16 1.29 0.11 3.99 -4.23 -0.66 -4.19 115.64 110.80 3kir s THR 60 Ca 0.21 -2.07 0.03 0.00 -1.18 0.00 0.00 61.69 58.69 3kir s THR 60 Cb -0.11 -2.38 -0.04 0.00 1.34 0.00 0.00 72.50 71.30 3kir s THR 60 CO 0.13 -0.32 -0.09 0.72 -0.54 0.00 0.00 174.62 174.52 3kir s PHE 61 N -3.24 1.07 -0.06 3.99 -0.12 -0.31 -1.27 117.98 118.05 3kir s PHE 61 Ca 0.29 -0.76 0.04 0.00 -0.05 0.00 0.00 56.93 56.44 3kir s PHE 61 Cb 0.05 -0.58 0.00 0.00 -0.63 0.00 0.00 43.02 41.86 3kir s PHE 61 CO 0.10 -0.02 -0.17 0.95 -0.05 0.00 0.00 175.22 176.03 3kir s THR 62 N -3.07 1.49 -0.13 -4.49 -4.23 0.18 -0.55 115.64 104.84 3kir s THR 62 Ca 0.11 -0.72 -0.00 0.00 -1.18 0.00 0.00 61.69 59.89 3kir s THR 62 Cb 0.01 -1.29 -0.02 0.00 1.34 0.00 0.00 72.50 72.54 3kir s THR 62 CO -0.01 0.43 -0.12 -0.69 -0.54 0.00 0.00 174.62 173.69 3kir s VAL 63 N 0.22 3.16 -0.12 2.29 1.01 -0.03 0.65 120.40 127.57 3kir s VAL 63 Ca -0.09 -0.63 -0.02 0.00 0.00 0.00 0.00 61.98 61.25 3kir s VAL 63 Cb -0.14 -2.33 -0.03 0.00 0.00 0.00 0.00 36.38 33.89 3kir s VAL 63 CO 0.04 0.53 -0.06 -0.60 0.00 0.00 0.00 175.10 175.00 3kir s ARG 64 N 0.26 3.31 0.19 2.72 3.52 0.13 -0.93 118.95 128.16 3kir s ARG 64 Ca -0.08 -0.54 -0.02 0.00 -0.13 0.00 0.00 55.73 54.95 3kir s ARG 64 Cb -0.15 -2.77 -0.04 0.00 -1.56 0.00 0.00 34.95 30.43 3kir s ARG 64 CO 0.05 0.39 0.15 0.21 -0.81 0.00 0.00 175.30 175.29 3kir s LYS 65 N -0.07 1.19 -0.53 5.12 2.47 0.23 -1.72 119.74 126.42 3kir s LYS 65 Ca 0.01 -1.56 0.04 0.00 -1.56 0.00 0.00 55.97 52.89 3kir s LYS 65 Cb -0.13 0.28 0.15 0.00 -1.46 0.00 0.00 37.83 36.67 3kir s LYS 65 CO 0.03 -0.39 0.32 0.08 0.16 0.00 0.00 175.35 175.55 3kir s VAL 66 N -4.13 2.04 -0.33 4.02 1.01 -1.26 0.23 120.40 121.99 3kir s VAL 66 Ca 0.35 -3.24 -0.26 0.00 0.00 0.00 0.00 61.98 58.82 3kir s VAL 66 Cb 0.06 -2.39 0.01 0.00 0.00 0.00 0.00 36.38 34.06 3kir s VAL 66 CO 0.10 -0.93 0.94 -0.44 0.00 0.00 0.00 175.10 174.77 3kir s SER 67 N -0.34 6.78 1.49 3.32 0.01 -0.33 -4.84 113.70 119.78 3kir s SER 67 Ca 0.21 0.81 0.00 0.00 1.31 0.00 0.00 55.95 58.28 3kir s SER 67 Cb -0.17 -2.48 0.00 0.00 0.21 0.00 0.00 66.02 63.58 3kir s SER 67 CO -0.06 -0.78 0.00 -1.22 0.41 0.00 0.00 173.24 171.58 3kir n TYR 68 N 6.62 0.00 -0.02 2.43 4.01 -1.26 -2.41 117.16 126.53 3kir n TYR 68 Ca 0.08 0.00 -0.16 0.00 -0.16 0.00 0.00 57.90 57.66 3kir n TYR 68 Cb 0.48 0.00 -0.11 0.00 -0.31 0.00 0.00 39.34 39.40 3kir n TYR 68 CO 0.00 0.00 0.00 0.78 -0.46 0.00 0.00 176.86 177.18 3kir h GLY 69 N 0.00 0.30 -0.91 2.72 0.00 -2.03 -3.47 103.07 99.68 3kir h GLY 69 Ca 0.00 -0.51 -0.48 0.00 0.00 0.00 0.00 47.33 46.34 3kir h GLY 69 CO 0.00 0.45 0.37 0.14 0.00 0.00 0.00 176.54 177.50 3kir s VAL 70 N -3.19 2.80 -0.05 4.60 1.01 -1.01 -5.08 120.40 119.49 3kir s VAL 70 Ca -0.15 0.26 0.02 0.00 0.00 0.00 0.00 61.98 62.12 3kir s VAL 70 Cb 0.02 -3.13 -0.03 0.00 0.00 0.00 0.00 36.38 33.24 3kir s VAL 70 CO 0.77 -0.34 -0.10 -0.83 0.00 0.00 0.00 175.10 174.60 3kir s GLY 71 N -4.20 1.65 0.08 4.51 0.00 -1.26 -1.19 107.32 106.91 3kir s GLY 71 Ca 0.61 -0.95 0.07 0.00 0.00 0.00 0.00 44.72 44.45 3kir s GLY 71 CO 0.52 -0.75 -0.19 0.14 0.00 0.00 0.00 173.10 172.82 3kir s VAL 72 N -0.82 1.56 0.01 1.40 1.01 0.64 -4.89 120.40 119.30 3kir s VAL 72 Ca 0.13 -1.36 0.06 0.00 0.00 0.00 0.00 61.98 60.81 3kir s VAL 72 Cb -0.11 -1.41 -0.02 0.00 0.00 0.00 0.00 36.38 34.85 3kir s VAL 72 CO 0.02 -0.00 -0.18 -1.61 0.00 0.00 0.00 175.10 173.33 3kir s GLU 73 N -1.60 1.34 -0.04 2.72 2.02 -1.26 0.74 118.70 122.63 3kir s GLU 73 Ca 0.05 -0.70 0.03 0.00 0.02 0.00 0.00 54.97 54.37 3kir s GLU 73 Cb -0.09 -1.34 0.00 0.00 0.10 0.00 0.00 34.13 32.80 3kir s GLU 73 CO 0.03 0.36 -0.13 1.03 0.02 0.00 0.00 175.26 176.57 3kir s ARG 74 N -0.66 1.36 -0.30 1.61 1.81 -0.10 -4.94 118.95 117.73 3kir s ARG 74 Ca 0.06 -0.45 -0.06 0.00 -1.72 0.00 0.00 55.73 53.57 3kir s ARG 74 Cb -0.07 -1.22 0.02 0.00 -0.45 0.00 0.00 34.95 33.23 3kir s ARG 74 CO 0.00 0.17 0.06 0.42 -0.68 0.00 0.00 175.30 175.27 3kir s ILE 75 N 0.15 3.69 -0.09 1.52 1.01 -1.26 -0.85 121.20 125.36 3kir s ILE 75 Ca -0.04 -0.90 -0.00 0.00 0.00 0.00 0.00 60.65 59.71 3kir s ILE 75 Cb -0.10 -2.96 -0.03 0.00 0.01 0.00 0.00 42.46 39.38 3kir s ILE 75 CO 0.01 0.02 -0.05 -0.36 0.00 0.00 0.00 174.94 174.56 3kir s PHE 76 N 1.43 2.98 0.43 3.97 0.40 0.28 -4.96 117.98 122.52 3kir s PHE 76 Ca 0.01 -0.04 0.34 0.00 -0.60 0.00 0.00 56.93 56.64 3kir s PHE 76 Cb -0.18 -1.78 1.73 0.00 0.51 0.00 0.00 43.02 43.31 3kir s PHE 76 CO 0.01 0.26 2.15 -1.35 0.70 0.00 0.00 175.22 177.00 3kir h PRO 77 N 5.57 0.00 0.00 0.24 0.11 -1.85 -0.80 132.00 135.26 3kir h PRO 77 Ca -0.45 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.66 3kir h PRO 77 Cb 1.18 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3kir h PRO 77 CO 0.55 0.05 0.00 -0.11 -0.21 0.00 0.00 178.00 178.28 3kir n LEU 78 N -3.38 0.00 -3.83 2.35 0.00 -1.26 -4.04 117.00 106.85 3kir n LEU 78 Ca -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 56.01 55.87 3kir n LEU 78 Cb 0.20 -0.23 -0.09 0.00 0.00 0.00 0.00 43.42 43.30 3kir n LEU 78 CO 0.26 0.00 -0.09 -1.00 0.00 0.00 0.00 177.39 176.56 3kir s HIS 79 N -2.86 -0.04 0.00 1.96 3.76 -1.26 -4.78 115.29 112.07 3kir s HIS 79 Ca 0.00 -0.00 0.00 0.00 -0.15 0.00 0.00 55.06 54.91 3kir s HIS 79 Cb 0.00 0.01 0.00 0.00 1.11 0.00 0.00 32.58 33.70 3kir s HIS 79 CO 0.00 -0.34 0.00 0.45 -0.85 0.00 0.00 174.74 174.00 3kir n SER 80 N 1.31 0.00 -0.03 1.40 2.88 -1.26 -4.57 113.62 113.35 3kir n SER 80 Ca -0.22 0.00 0.13 0.00 -1.33 0.00 0.00 58.87 57.45 3kir n SER 80 Cb 0.56 0.00 0.37 0.00 -0.75 0.00 0.00 64.21 64.39 3kir n SER 80 CO 0.00 0.00 0.00 -2.65 -1.23 0.00 0.00 175.04 171.16 3kir n PRO 81 N 0.00 0.12 -2.21 -1.46 -0.02 -1.26 -4.79 135.00 125.37 3kir n PRO 81 Ca 0.00 -0.06 -0.43 0.00 -2.02 0.00 0.00 63.50 61.00 3kir n PRO 81 Cb 0.00 -1.50 -0.02 0.00 -0.02 0.00 0.00 33.50 31.96 3kir n PRO 81 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 3kir s LEU 82 N -2.92 4.26 0.01 2.45 1.02 -1.26 -4.33 118.68 117.91 3kir s LEU 82 Ca 0.14 1.98 -0.19 0.00 0.02 0.00 0.00 54.13 56.08 3kir s LEU 82 Cb 0.18 -3.54 -0.24 0.00 0.02 0.00 0.00 46.19 42.61 3kir s LEU 82 CO 0.63 -0.84 1.09 0.16 0.02 0.00 0.00 176.35 177.41 3kir h ILE 83 N 5.50 1.41 -4.72 -0.59 3.07 -1.82 -3.48 117.51 116.88 3kir h ILE 83 Ca -0.33 -2.16 -0.48 0.00 1.55 0.00 0.00 64.86 63.43 3kir h ILE 83 Cb 1.14 2.63 -0.13 0.00 -0.27 0.00 0.00 36.82 40.19 3kir h ILE 83 CO 0.96 0.63 -0.49 0.00 -1.05 0.00 0.00 178.15 178.20 3kir s GLN 84 N -3.14 1.78 0.00 0.16 -2.07 -1.26 -5.06 119.66 110.07 3kir s GLN 84 Ca -0.13 -2.04 0.00 0.00 -1.82 0.00 0.00 55.36 51.38 3kir s GLN 84 Cb 0.04 0.25 0.00 0.00 -1.09 0.00 0.00 33.01 32.21 3kir s GLN 84 CO 0.84 -0.64 0.31 1.63 -1.32 0.00 0.00 175.29 176.11 3kir n LYS 85 N -0.65 0.00 -0.90 9.60 5.02 -1.26 -4.25 118.16 125.72 3kir n LYS 85 Ca 0.06 -0.29 -0.31 0.00 -2.02 0.00 0.00 58.31 55.75 3kir n LYS 85 Cb 0.62 -0.27 -0.02 0.00 -0.02 0.00 0.00 35.03 35.35 3kir n LYS 85 CO 0.00 0.00 0.00 1.51 -0.52 0.00 0.00 177.40 178.39 3kir n ILE 86 N 0.00 1.15 -4.56 -0.18 3.06 -1.26 -4.63 119.36 112.94 3kir n ILE 86 Ca 0.00 -0.29 -0.33 0.00 -2.50 0.00 0.00 62.75 59.64 3kir n ILE 86 Cb 0.51 0.00 -0.11 0.00 0.54 0.00 0.00 39.64 40.58 3kir n ILE 86 CO 0.00 0.00 0.00 1.51 -2.50 0.00 0.00 176.55 175.56 3kir s ASP 87 N -0.57 4.58 0.01 9.51 3.84 -1.26 -4.38 116.67 128.38 3kir s ASP 87 Ca 0.43 -0.11 -0.25 0.00 -0.00 0.00 0.00 52.55 52.62 3kir s ASP 87 Cb -0.62 -1.09 -0.14 0.00 -1.38 0.00 0.00 42.92 39.70 3kir s ASP 87 CO 0.36 0.32 1.05 0.40 -0.00 0.00 0.00 175.17 177.29 3kir h ILE 88 N 3.98 0.06 -2.43 2.11 1.08 -1.51 -3.45 117.51 117.35 3kir h ILE 88 Ca -0.48 -0.36 -0.31 0.00 -0.39 0.00 0.00 64.86 63.32 3kir h ILE 88 Cb 1.17 0.08 -0.35 0.00 -3.07 0.00 0.00 36.82 34.65 3kir h ILE 88 CO 0.53 0.01 -0.62 0.68 -0.69 0.00 0.00 178.15 178.06 3kir s VAL 89 N -4.48 -0.35 -0.92 1.67 -7.23 -0.98 -4.96 120.40 103.15 3kir s VAL 89 Ca -0.13 -0.16 0.00 0.00 -1.81 0.00 0.00 61.98 59.88 3kir s VAL 89 Cb 0.01 -0.73 0.00 0.00 0.56 0.00 0.00 36.38 36.23 3kir s VAL 89 CO 0.41 -0.23 0.37 0.00 -0.31 0.00 0.00 175.10 175.33 3kir n GLN 90 N 5.32 0.69 0.00 4.82 6.02 -1.26 -3.87 117.38 129.10 3kir n GLN 90 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.94 3kir n GLN 90 Cb 0.49 -1.33 0.00 0.00 1.02 0.00 0.00 30.24 30.42 3kir n GLN 90 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 3kir n ARG 91 N 0.20 0.00 0.00 -1.09 1.74 -1.26 -4.34 116.66 111.91 3kir n ARG 91 Ca 0.00 0.73 0.00 0.00 -0.77 0.00 0.00 57.85 57.81 3kir n ARG 91 Cb 0.19 -1.37 0.00 0.00 -1.02 0.00 0.00 32.46 30.25 3kir n ARG 91 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3kir n GLY 92 N -0.96 2.06 2.59 -0.13 0.00 -1.22 -0.68 105.19 106.84 3kir n GLY 92 Ca 0.00 0.46 -0.10 0.00 0.00 0.00 0.00 46.02 46.38 3kir n GLY 92 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kir n ARG 93 N 4.67 -2.21 -3.28 1.61 5.12 -1.26 -3.75 116.66 117.56 3kir n ARG 93 Ca 0.00 0.55 -0.38 0.00 -1.93 0.00 0.00 57.85 56.08 3kir n ARG 93 Cb 0.00 -4.35 -0.06 0.00 -1.16 0.00 0.00 32.46 26.89 3kir n ARG 93 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 3kir s ALA 94 N -3.24 3.54 -2.19 7.54 0.00 -1.26 -4.75 121.76 121.40 3kir s ALA 94 Ca 0.21 -0.05 0.18 0.00 0.00 0.00 0.00 51.96 52.30 3kir s ALA 94 Cb -0.03 -2.65 0.67 0.00 0.00 0.00 0.00 23.12 21.11 3kir s ALA 94 CO 0.47 0.23 1.49 0.54 0.00 0.00 0.00 175.76 178.48 3kir n ARG 95 N 2.56 1.67 -4.00 0.00 5.12 -1.26 -4.87 116.66 115.88 3kir n ARG 95 Ca -0.09 -1.01 -0.09 0.00 -1.93 0.00 0.00 57.85 54.73 3kir n ARG 95 Cb 0.51 -1.35 -0.11 0.00 -1.16 0.00 0.00 32.46 30.35 3kir n ARG 95 CO 0.00 0.00 0.00 -0.98 -1.93 0.00 0.00 177.63 174.72 3kir s ARG 96 N -1.76 0.36 0.05 5.56 1.70 -1.26 -5.09 118.95 118.52 3kir s ARG 96 Ca 0.29 -0.70 -0.25 0.00 -0.47 0.00 0.00 55.73 54.59 3kir s ARG 96 Cb 0.16 0.13 -0.17 0.00 -0.57 0.00 0.00 34.95 34.49 3kir s ARG 96 CO 0.23 -0.06 1.55 0.00 -1.08 0.00 0.00 175.30 175.94 3kir h ALA 97 N 4.41 -0.22 -3.32 7.88 0.00 -1.98 -3.41 119.26 122.61 3kir h ALA 97 Ca -0.32 -0.11 -0.65 0.00 0.00 0.00 0.00 54.91 53.83 3kir h ALA 97 Cb 1.20 0.09 -0.24 0.00 0.00 0.00 0.00 17.79 18.83 3kir h ALA 97 CO 0.45 -0.55 -0.72 0.15 0.00 0.00 0.00 179.25 178.58 3kir s LYS 98 N -5.57 3.50 -0.51 0.00 3.01 -1.26 -4.58 119.74 114.33 3kir s LYS 98 Ca -0.14 -0.61 0.08 0.00 -1.01 0.00 0.00 55.97 54.28 3kir s LYS 98 Cb 0.04 -2.75 0.32 0.00 -1.01 0.00 0.00 37.83 34.43 3kir s LYS 98 CO 0.64 0.24 0.81 1.47 0.51 0.00 0.00 175.35 179.02 3kir n LEU 99 N 3.49 2.86 0.00 3.17 -0.00 -0.95 -4.78 117.00 120.79 3kir n LEU 99 Ca -0.18 -5.35 0.09 0.00 -0.00 0.00 0.00 56.01 50.57 3kir n LEU 99 Cb 0.53 -0.07 0.39 0.00 -0.00 0.00 0.00 43.42 44.27 3kir n LEU 99 CO 0.32 2.27 0.78 -1.22 -0.00 0.00 0.00 177.39 179.54 3kir n TYR 100 N 0.22 0.00 0.15 1.47 4.02 -1.26 -3.01 117.16 118.74 3kir n TYR 100 Ca 0.28 0.00 0.19 0.00 -0.01 0.00 0.00 57.90 58.36 3kir n TYR 100 Cb 0.49 -0.48 0.72 0.00 -0.02 0.00 0.00 39.34 40.05 3kir n TYR 100 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 176.86 176.12 3kir h PHE 101 N 0.00 0.00 0.00 -0.72 -0.00 -1.96 -0.93 116.94 113.34 3kir h PHE 101 Ca 0.00 0.00 -0.19 0.00 -0.00 0.00 0.00 57.97 57.78 3kir h PHE 101 Cb 0.30 0.00 -0.02 0.00 -0.00 0.00 0.00 35.95 36.23 3kir h PHE 101 CO 0.00 0.00 -0.86 -0.84 -0.00 0.00 0.00 178.31 176.61 3kir h ILE 102 N 0.00 1.52 -0.95 0.88 3.07 -1.83 -3.34 117.51 116.87 3kir h ILE 102 Ca 0.15 -2.68 0.22 0.00 1.55 0.00 0.00 64.86 64.10 3kir h ILE 102 Cb 1.11 2.49 -0.18 0.00 -0.27 0.00 0.00 36.82 39.97 3kir h ILE 102 CO -0.00 0.78 -0.12 0.03 -1.05 0.00 0.00 178.15 177.79 3kir h ARG 103 N 0.07 0.01 0.00 0.16 3.08 -1.43 -2.59 114.38 113.69 3kir h ARG 103 Ca -0.03 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.02 3kir h ARG 103 Cb 1.49 -0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.54 3kir h ARG 103 CO 0.13 0.01 0.00 0.09 -1.07 0.00 0.00 179.97 179.12 3kir n ASN 104 N -5.54 0.00 -4.23 7.04 3.02 -1.25 -4.40 115.26 109.90 3kir n ASN 104 Ca 0.18 0.76 -0.42 0.00 -0.03 0.00 0.00 54.58 55.06 3kir n ASN 104 Cb 0.58 -0.45 -0.05 0.00 -0.61 0.00 0.00 39.78 39.26 3kir n ASN 104 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kir s LEU 105 N -3.70 6.10 -0.02 3.41 1.43 -1.15 -4.99 118.68 119.76 3kir s LEU 105 Ca 0.00 -2.93 0.06 0.00 -1.03 0.00 0.00 54.13 50.23 3kir s LEU 105 Cb 0.00 -2.06 -0.01 0.00 0.03 0.00 0.00 46.19 44.15 3kir s LEU 105 CO 0.00 -0.44 -0.18 -0.94 0.23 0.00 0.00 176.35 175.01 3kir s SER 106 N 1.36 2.19 0.00 2.29 1.04 -0.99 -4.61 113.70 114.99 3kir s SER 106 Ca 0.20 -0.34 0.00 0.00 0.48 0.00 0.00 55.95 56.29 3kir s SER 106 Cb -0.13 -0.30 0.00 0.00 0.10 0.00 0.00 66.02 65.68 3kir s SER 106 CO -0.07 0.22 0.00 -0.90 0.98 0.00 0.00 173.24 173.46 3kir n ASP 107 N 2.71 0.00 -0.11 7.02 5.75 -1.26 -4.88 116.55 125.78 3kir n ASP 107 Ca -0.15 0.00 0.04 0.00 -0.01 0.00 0.00 54.79 54.66 3kir n ASP 107 Cb 0.53 0.00 -0.02 0.00 -1.03 0.00 0.00 41.12 40.61 3kir n ASP 107 CO 0.00 0.00 0.00 -2.11 -0.11 0.00 0.00 177.20 174.98 3kir n ARG 108 N 0.00 3.11 0.09 0.11 -4.01 -1.26 -4.26 116.66 110.45 3kir n ARG 108 Ca 0.00 -0.33 0.00 0.00 -1.04 0.00 0.00 57.85 56.48 3kir n ARG 108 Cb 0.00 -0.95 -0.03 0.00 -3.04 0.00 0.00 32.46 28.44 3kir n ARG 108 CO 0.00 0.00 0.00 0.93 -3.04 0.00 0.00 177.63 175.52 3kir h GLU 109 N 0.54 0.00 0.31 2.89 5.08 -1.90 -3.04 114.58 118.47 3kir h GLU 109 Ca 0.00 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3kir h GLU 109 Cb 0.23 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 3kir h GLU 109 CO 0.00 0.47 -0.24 0.82 -1.00 0.00 0.00 179.01 179.05 3kir h ILE 110 N 0.00 0.48 -0.84 3.13 1.08 -1.82 0.15 117.51 119.70 3kir h ILE 110 Ca -0.07 0.00 0.20 0.00 -0.39 0.00 0.00 64.86 64.60 3kir h ILE 110 Cb 1.51 0.48 -0.12 0.00 -3.07 0.00 0.00 36.82 35.62 3kir h ILE 110 CO 0.06 0.00 0.28 0.03 -0.69 0.00 0.00 178.15 177.83 3kir h ARG 111 N -0.56 0.30 0.00 2.37 3.08 -1.77 0.54 114.38 118.34 3kir h ARG 111 Ca -0.02 -0.02 -0.09 0.00 0.07 0.00 0.00 59.98 59.92 3kir h ARG 111 Cb 0.49 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.46 3kir h ARG 111 CO -0.01 0.20 -0.44 -0.09 -1.07 0.00 0.00 179.97 178.56 3kir h ARG 112 N 0.31 0.00 -0.00 0.04 2.43 -1.23 -2.95 114.38 112.97 3kir h ARG 112 Ca 0.51 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.68 3kir h ARG 112 Cb 0.94 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.49 3kir h ARG 112 CO -0.55 0.44 -0.40 1.63 -1.51 0.00 0.00 179.97 179.58 3kir n LYS 113 N -3.60 0.47 -3.06 0.20 4.76 0.10 -4.37 118.16 112.67 3kir n LYS 113 Ca -0.00 -0.29 -0.21 0.00 -2.87 0.00 0.00 58.31 54.94 3kir n LYS 113 Cb 0.54 -1.49 -0.03 0.00 -1.84 0.00 0.00 35.03 32.21 3kir n LYS 113 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 3kir n LEU 114 N -1.01 2.23 -4.66 -0.35 4.77 0.15 -4.86 117.00 113.27 3kir n LEU 114 Ca 0.09 -5.19 -0.30 0.00 -0.03 0.00 0.00 56.01 50.58 3kir n LEU 114 Cb 0.35 0.23 0.17 0.00 -2.33 0.00 0.00 43.42 41.84 3kir n LEU 114 CO 0.30 2.28 0.64 -0.13 -1.33 0.00 0.00 177.39 179.15 3kir s ARG 115 N -2.85 0.77 0.47 3.23 1.81 -1.23 -4.51 118.95 116.64 3kir s ARG 115 Ca 0.43 1.09 -0.23 0.00 -1.72 0.00 0.00 55.73 55.29 3kir s ARG 115 Cb 0.33 -1.73 -0.07 0.00 -0.45 0.00 0.00 34.95 33.03 3kir s ARG 115 CO -0.10 -2.65 1.26 0.00 -0.68 0.00 0.00 175.30 173.13 3kir s ALA 116 N -2.73 3.01 -1.08 2.13 0.00 -1.26 -3.82 121.76 118.01 3kir s ALA 116 Ca 0.65 1.13 -0.06 0.00 0.00 0.00 0.00 51.96 53.68 3kir s ALA 116 Cb -0.21 -3.46 0.29 0.00 0.00 0.00 0.00 23.12 19.73 3kir s ALA 116 CO 0.59 -0.90 1.22 -3.47 0.00 0.00 0.00 175.76 173.20 3kir n ASP 117 N -0.45 5.74 -0.28 0.00 2.03 0.15 -4.88 116.55 118.85 3kir n ASP 117 Ca 0.07 -3.19 0.07 0.00 0.52 0.00 0.00 54.79 52.26 3kir n ASP 117 Cb 0.46 -1.31 0.18 0.00 -0.72 0.00 0.00 41.12 39.74 3kir n ASP 117 CO 0.00 0.00 0.00 0.03 -1.92 0.00 0.00 177.20 175.31 3kir h ARG 118 N 6.12 0.07 -0.97 -0.67 3.08 -1.92 0.19 114.38 120.29 3kir h ARG 118 Ca 0.19 -0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.35 3kir h ARG 118 Cb 0.77 -0.02 -0.14 0.00 0.08 0.00 0.00 29.97 30.66 3kir h ARG 118 CO 1.12 0.05 -0.48 -0.22 -1.07 0.00 0.00 179.97 179.37 3kir h LYS 119 N 0.08 -0.02 0.00 0.04 3.64 -1.97 0.84 116.57 119.18 3kir h LYS 119 Ca 0.46 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.84 3kir h LYS 119 Cb 0.83 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.65 3kir h LYS 119 CO -0.75 -0.01 -0.19 0.00 -2.27 0.00 0.00 179.45 176.23 3kir h ARG 120 N -0.02 0.00 0.06 1.90 3.08 -1.34 -3.04 114.38 115.02 3kir h ARG 120 Ca 0.26 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.30 3kir h ARG 120 Cb 0.52 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.57 3kir h ARG 120 CO -0.95 0.00 -0.03 0.82 -1.07 0.00 0.00 179.97 178.75 3kir h ILE 121 N 0.00 1.27 -0.54 2.04 2.04 0.24 -2.97 117.51 119.59 3kir h ILE 121 Ca 0.00 -1.41 0.11 0.00 1.00 0.00 0.00 64.86 64.55 3kir h ILE 121 Cb 0.93 2.15 -0.09 0.00 -0.74 0.00 0.00 36.82 39.08 3kir h ILE 121 CO 0.00 0.34 0.03 0.44 0.00 0.00 0.00 178.15 178.96 3kir h ASP 122 N -0.75 -0.17 0.00 1.72 5.19 0.42 0.22 116.42 123.05 3kir h ASP 122 Ca -0.01 0.12 0.00 0.00 -0.62 0.00 0.00 57.03 56.52 3kir h ASP 122 Cb 0.61 0.21 0.00 0.00 0.18 0.00 0.00 39.33 40.33 3kir h ASP 122 CO 0.01 -0.06 0.00 0.00 -3.12 0.00 0.00 179.24 176.07 3kir n GLN 123 N -5.22 0.84 -0.01 3.56 10.64 -1.15 -1.88 117.38 124.16 3kir n GLN 123 Ca 0.07 0.00 -0.04 0.00 -1.83 0.00 0.00 57.00 55.20 3kir n GLN 123 Cb 0.30 -1.27 -0.12 0.00 -0.86 0.00 0.00 30.24 28.29 3kir n GLN 123 CO 0.00 0.00 0.00 -0.25 -1.83 0.00 0.00 177.06 174.98 3kir n ASP 124 N -0.77 0.64 0.02 2.61 8.00 0.74 -3.47 116.55 124.33 3kir n ASP 124 Ca 0.11 0.29 -0.02 0.00 0.71 0.00 0.00 54.79 55.88 3kir n ASP 124 Cb 0.05 0.37 -0.01 0.00 -0.02 0.00 0.00 41.12 41.51 3kir n ASP 124 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 3kir h ARG 125 N 0.00 -0.14 0.00 -1.24 2.47 -1.08 -3.17 114.38 111.22 3kir h ARG 125 Ca -0.27 0.01 0.00 0.00 -1.26 0.00 0.00 59.98 58.46 3kir h ARG 125 Cb 1.82 0.03 0.00 0.00 -1.65 0.00 0.00 29.97 30.17 3kir h ARG 125 CO 0.05 -0.10 0.00 0.00 0.56 0.00 0.00 179.97 180.48 3kir n ALA 126 N -2.63 1.17 0.03 0.04 0.00 -0.89 0.62 120.51 118.85 3kir n ALA 126 Ca -0.02 0.00 0.07 0.00 0.00 0.00 0.00 53.44 53.49 3kir n ALA 126 Cb 0.06 -0.78 -0.09 0.00 0.00 0.00 0.00 19.45 18.64 3kir n ALA 126 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kir n ALA 127 N -0.78 2.38 -0.33 0.00 0.00 -1.20 -4.30 120.51 116.28 3kir n ALA 127 Ca 0.00 -0.51 0.17 0.00 0.00 0.00 0.00 53.44 53.10 3kir n ALA 127 Cb 0.00 -0.86 0.37 0.00 0.00 0.00 0.00 19.45 18.97 3kir n ALA 127 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kir h GLU 128 N 0.00 0.49 -7.07 0.00 -0.00 0.10 -3.45 114.58 104.65 3kir h GLU 128 Ca -0.09 -0.03 -0.28 0.00 -0.00 0.00 0.00 59.36 58.95 3kir h GLU 128 Cb 1.26 -0.11 -0.02 0.00 -0.00 0.00 0.00 28.75 29.88 3kir h GLU 128 CO 0.01 0.33 -0.47 -2.13 -0.00 0.00 0.00 179.01 176.75 3kir n ARG 129 N -4.94 -0.70 -1.61 1.06 3.00 -1.26 -4.70 116.66 107.50 3kir n ARG 129 Ca 0.26 -0.22 -0.41 0.00 -0.00 0.00 0.00 57.85 57.48 3kir n ARG 129 Cb 0.74 -0.75 -0.01 0.00 0.00 0.00 0.00 32.46 32.45 3kir n ARG 129 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 3kir n ALA 130 N -2.84 5.76 -2.62 5.13 0.00 -1.26 -4.90 120.51 119.79 3kir n ALA 130 Ca -0.06 -3.76 -0.42 0.00 0.00 0.00 0.00 53.44 49.19 3kir n ALA 130 Cb 0.27 -3.51 -0.03 0.00 0.00 0.00 0.00 19.45 16.18 3kir n ALA 130 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kir s ALA 131 N 3.13 2.94 -1.06 0.00 0.00 -1.26 -4.94 121.76 120.56 3kir s ALA 131 Ca 0.51 -1.24 -0.06 0.00 0.00 0.00 0.00 51.96 51.18 3kir s ALA 131 Cb 0.15 -4.05 0.28 0.00 0.00 0.00 0.00 23.12 19.49 3kir s ALA 131 CO -0.07 -2.88 1.16 1.63 0.00 0.00 0.00 175.76 175.60 3kir n LYS 132 N 8.56 3.65 0.00 0.00 5.02 -1.26 -4.77 118.16 129.36 3kir n LYS 132 Ca 0.04 -4.50 0.13 0.00 -2.02 0.00 0.00 58.31 51.96 3kir n LYS 132 Cb 0.48 -2.51 0.35 0.00 -0.02 0.00 0.00 35.03 33.33 3kir n LYS 132 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 3kir n GLU 133 N 2.20 1.32 -3.66 1.97 0.28 -1.26 -4.64 120.64 116.84 3kir n GLU 133 Ca 0.24 -0.87 -0.38 0.00 -0.16 0.00 0.00 57.16 55.99 3kir n GLU 133 Cb 0.37 -1.48 -0.09 0.00 1.43 0.00 0.00 31.44 31.67 3kir n GLU 133 CO 0.00 0.00 0.00 -2.00 -0.16 0.00 0.00 177.13 174.97 3kir s GLU 134 N -2.28 2.61 0.00 3.44 2.56 -1.26 -5.37 118.70 118.40 3kir s GLU 134 Ca 0.28 -2.37 0.00 0.00 0.00 0.00 0.00 54.97 52.89 3kir s GLU 134 Cb 0.20 -3.82 0.00 0.00 2.00 0.00 0.00 34.13 32.51 3kir s GLU 134 CO 0.44 -1.18 0.00 0.00 -0.56 0.00 0.00 175.26 173.97