#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj h ARG 3 N 0.00 0.00 0.00 0.00 2.43 -2.06 -3.40 114.38 111.34 3knj h ARG 3 Ca 0.00 0.00 -0.06 0.00 -0.81 0.00 0.00 59.98 59.11 3knj h ARG 3 Cb 0.00 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.54 3knj h ARG 3 CO 0.00 0.00 -1.21 0.54 -1.51 0.00 0.00 179.97 177.79 3knj n ARG 4 N -2.53 0.08 -3.89 0.20 1.74 -1.26 -5.06 116.66 105.95 3knj n ARG 4 Ca 0.03 0.03 -0.33 0.00 -0.77 0.00 0.00 57.85 56.81 3knj n ARG 4 Cb 0.48 -0.79 -0.05 0.00 -1.02 0.00 0.00 32.46 31.08 3knj n ARG 4 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3knj s ARG 5 N -2.07 3.46 0.00 5.56 3.00 -1.26 -4.98 118.95 122.65 3knj s ARG 5 Ca -0.05 -0.29 0.00 0.00 0.00 0.00 0.00 55.73 55.39 3knj s ARG 5 Cb 0.02 -3.09 0.00 0.00 0.00 0.00 0.00 34.95 31.88 3knj s ARG 5 CO 0.07 0.67 0.58 -2.13 0.00 0.00 0.00 175.30 174.49 3knj n ARG 6 N 0.95 0.71 -1.37 3.54 0.63 -1.26 -4.71 116.66 115.15 3knj n ARG 6 Ca -0.11 0.00 0.16 0.00 -0.92 0.00 0.00 57.85 56.98 3knj n ARG 6 Cb 0.53 -1.22 -0.08 0.00 0.45 0.00 0.00 32.46 32.13 3knj n ARG 6 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3knj n ALA 7 N 0.46 -3.58 -3.12 5.13 0.00 -1.26 -4.92 120.51 113.22 3knj n ALA 7 Ca 0.00 0.79 -0.30 0.00 0.00 0.00 0.00 53.44 53.93 3knj n ALA 7 Cb 0.29 -1.46 -0.17 0.00 0.00 0.00 0.00 19.45 18.11 3knj n ALA 7 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 3knj s GLU 8 N -4.10 2.54 -0.73 0.00 2.02 -1.26 -5.08 118.70 112.09 3knj s GLU 8 Ca 0.00 -0.77 -0.24 0.00 0.02 0.00 0.00 54.97 53.98 3knj s GLU 8 Cb 0.00 -2.02 0.06 0.00 0.10 0.00 0.00 34.13 32.27 3knj s GLU 8 CO 0.00 0.21 1.12 0.08 0.02 0.00 0.00 175.26 176.68 3knj s VAL 9 N 0.25 4.13 0.39 2.63 1.01 -1.26 -5.00 120.40 122.54 3knj s VAL 9 Ca -0.13 -0.23 -0.26 0.00 0.00 0.00 0.00 61.98 61.36 3knj s VAL 9 Cb -0.16 -4.80 -0.11 0.00 0.00 0.00 0.00 36.38 31.31 3knj s VAL 9 CO 0.06 -1.63 1.18 -1.14 0.00 0.00 0.00 175.10 173.57 3knj n ARG 10 N 8.26 1.76 -3.66 2.72 0.63 -1.26 -4.97 116.66 120.13 3knj n ARG 10 Ca 0.03 0.62 -0.35 0.00 -0.92 0.00 0.00 57.85 57.23 3knj n ARG 10 Cb 0.47 -2.22 -0.05 0.00 0.45 0.00 0.00 32.46 31.11 3knj n ARG 10 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 3knj s GLN 11 N -2.00 3.68 0.00 -0.14 2.00 -1.26 -5.11 119.66 116.83 3knj s GLN 11 Ca 0.60 0.08 0.00 0.00 -2.00 0.00 0.00 55.36 54.04 3knj s GLN 11 Cb -0.56 -3.07 0.00 0.00 0.80 0.00 0.00 33.01 30.18 3knj s GLN 11 CO 0.59 0.63 0.00 1.28 -0.50 0.00 0.00 175.29 177.29 3knj n LEU 12 N 1.18 0.00 -3.91 3.68 4.77 -1.26 -5.12 117.00 116.35 3knj n LEU 12 Ca -0.11 0.00 -0.29 0.00 -0.03 0.00 0.00 56.01 55.58 3knj n LEU 12 Cb 0.53 0.00 -0.16 0.00 -2.33 0.00 0.00 43.42 41.46 3knj n LEU 12 CO 0.40 -0.30 -0.42 -1.58 -1.33 0.00 0.00 177.39 174.16 3knj s GLN 13 N -1.26 1.51 0.12 3.23 0.74 -1.26 -4.99 119.66 117.75 3knj s GLN 13 Ca 0.00 -0.71 -0.22 0.00 0.05 0.00 0.00 55.36 54.48 3knj s GLN 13 Cb 0.00 -2.26 -0.13 0.00 1.10 0.00 0.00 33.01 31.72 3knj s GLN 13 CO 0.00 -0.50 0.46 -2.30 -0.55 0.00 0.00 175.29 172.40 3knj n PRO 14 N 4.80 0.00 -0.42 1.67 -0.02 -1.26 -4.69 135.00 135.07 3knj n PRO 14 Ca -0.12 0.00 -0.08 0.00 -2.02 0.00 0.00 63.50 61.28 3knj n PRO 14 Cb 0.46 -0.81 0.08 0.00 -0.02 0.00 0.00 33.50 33.21 3knj n PRO 14 CO 0.00 0.00 0.00 -3.47 1.98 0.00 0.00 175.50 174.01 3knj n ASP 15 N 1.40 -2.25 -0.11 2.55 4.64 -1.16 -4.45 116.55 117.17 3knj n ASP 15 Ca 0.14 -0.23 -0.20 0.00 -1.38 0.00 0.00 54.79 53.12 3knj n ASP 15 Cb 0.16 -0.51 -0.07 0.00 -1.04 0.00 0.00 41.12 39.66 3knj n ASP 15 CO 0.00 0.00 0.00 0.18 -0.82 0.00 0.00 177.20 176.56 3knj n LEU 16 N 0.00 1.91 -0.07 -2.67 4.77 -1.26 -2.39 117.00 117.29 3knj n LEU 16 Ca 0.04 0.40 -0.07 0.00 -0.03 0.00 0.00 56.01 56.35 3knj n LEU 16 Cb 0.16 -0.84 0.11 0.00 -2.33 0.00 0.00 43.42 40.52 3knj n LEU 16 CO 0.10 0.16 0.73 0.58 -1.33 0.00 0.00 177.39 177.63 3knj h VAL 17 N -1.00 1.27 0.00 4.08 2.07 -2.02 -3.32 116.25 117.33 3knj h VAL 17 Ca -0.36 -1.28 0.00 0.00 0.82 0.00 0.00 66.70 65.88 3knj h VAL 17 Cb 1.24 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 32.20 3knj h VAL 17 CO -0.22 0.43 -0.83 -1.22 0.02 0.00 0.00 177.57 175.75 3knj n TYR 18 N -4.13 0.00 -3.49 1.57 4.02 -1.26 -5.04 117.16 108.83 3knj n TYR 18 Ca 0.00 0.00 -0.19 0.00 -0.01 0.00 0.00 57.90 57.71 3knj n TYR 18 Cb 0.41 -0.06 0.07 0.00 -0.02 0.00 0.00 39.34 39.73 3knj n TYR 18 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knj n GLY 19 N 1.81 -0.52 2.85 2.72 0.00 -1.01 -4.83 105.19 106.21 3knj n GLY 19 Ca -0.00 0.22 -0.26 0.00 0.00 0.00 0.00 46.02 45.97 3knj n GLY 19 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3knj s ASP 20 N -4.13 2.24 0.32 1.61 -1.08 -1.26 -4.44 116.67 109.93 3knj s ASP 20 Ca 0.11 -0.37 0.09 0.00 -0.52 0.00 0.00 52.55 51.86 3knj s ASP 20 Cb -0.02 -0.73 0.92 0.00 -1.46 0.00 0.00 42.92 41.63 3knj s ASP 20 CO 0.76 -0.17 1.67 -0.37 0.52 0.00 0.00 175.17 177.58 3knj h VAL 21 N 6.29 0.34 0.29 1.11 -1.51 -1.88 -1.05 116.25 119.84 3knj h VAL 21 Ca -0.25 -0.11 0.00 0.00 -1.23 0.00 0.00 66.70 65.12 3knj h VAL 21 Cb 1.12 -0.01 -0.02 0.00 -2.13 0.00 0.00 31.29 30.25 3knj h VAL 21 CO 0.36 0.06 -0.30 0.25 -1.23 0.00 0.00 177.57 176.71 3knj h LEU 22 N 0.32 -0.80 -0.84 4.19 5.85 -1.95 -0.57 115.31 121.50 3knj h LEU 22 Ca 0.66 0.07 0.21 0.00 0.84 0.00 0.00 57.88 59.65 3knj h LEU 22 Cb 1.41 0.28 -0.13 0.00 0.37 0.00 0.00 40.66 42.59 3knj h LEU 22 CO -0.61 -0.42 0.27 0.58 -0.34 0.00 0.00 178.44 177.92 3knj h VAL 23 N -0.62 0.43 -0.26 1.05 2.07 -1.62 0.18 116.25 117.49 3knj h VAL 23 Ca -0.01 -0.10 -0.08 0.00 0.82 0.00 0.00 66.70 67.33 3knj h VAL 23 Cb 0.57 0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 3knj h VAL 23 CO -0.07 0.05 -0.16 0.71 0.02 0.00 0.00 177.57 178.13 3knj h THR 24 N 0.30 1.30 -0.99 2.57 1.35 -1.37 -1.28 112.91 114.79 3knj h THR 24 Ca 0.51 -1.27 0.21 0.00 -0.55 0.00 0.00 66.41 65.31 3knj h THR 24 Cb 0.96 1.57 -0.10 0.00 -1.73 0.00 0.00 68.15 68.85 3knj h THR 24 CO -0.57 0.40 0.62 0.00 -0.25 0.00 0.00 175.52 175.72 3knj h ALA 25 N 0.72 1.86 0.00 6.62 0.00 0.82 2.04 119.26 131.32 3knj h ALA 25 Ca 0.05 0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.91 3knj h ALA 25 Cb 0.69 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 3knj h ALA 25 CO 0.05 -0.23 -0.59 0.35 0.00 0.00 0.00 179.25 178.82 3knj h PHE 26 N 0.63 0.00 0.20 0.00 3.57 -0.32 -2.95 116.94 118.07 3knj h PHE 26 Ca 0.57 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 61.80 3knj h PHE 26 Cb 1.07 0.00 0.03 0.00 2.79 0.00 0.00 35.95 39.84 3knj h PHE 26 CO -0.00 0.59 -1.17 0.82 -2.23 0.00 0.00 178.31 176.31 3knj h ILE 27 N 0.00 1.38 -0.70 1.41 2.04 0.13 -3.26 117.51 118.52 3knj h ILE 27 Ca -0.01 -2.62 0.20 0.00 1.00 0.00 0.00 64.86 63.44 3knj h ILE 27 Cb 1.18 3.11 -0.03 0.00 -0.74 0.00 0.00 36.82 40.34 3knj h ILE 27 CO 0.08 0.77 0.62 0.78 0.00 0.00 0.00 178.15 180.39 3knj h ASN 28 N -0.11 0.00 -0.20 1.72 2.35 0.30 0.51 115.58 120.16 3knj h ASN 28 Ca -0.21 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.54 3knj h ASN 28 Cb 1.92 0.00 0.00 0.00 0.05 0.00 0.00 38.32 40.29 3knj h ASN 28 CO 0.21 0.00 0.00 0.29 -1.65 0.00 0.00 177.43 176.28 3knj n LYS 29 N -3.90 1.91 -0.01 0.81 4.76 -1.12 -3.26 118.16 117.35 3knj n LYS 29 Ca 0.14 -1.36 0.08 0.00 -2.87 0.00 0.00 58.31 54.30 3knj n LYS 29 Cb 0.87 -1.42 -0.14 0.00 -1.84 0.00 0.00 35.03 32.50 3knj n LYS 29 CO 0.00 0.00 0.00 -0.89 -1.37 0.00 0.00 177.40 175.14 3knj n ILE 30 N 0.59 0.09 -1.68 -0.18 2.08 0.17 -4.87 119.36 115.56 3knj n ILE 30 Ca 0.17 -0.43 -0.45 0.00 0.56 0.00 0.00 62.75 62.60 3knj n ILE 30 Cb 0.40 0.04 -0.04 0.00 -0.75 0.00 0.00 39.64 39.29 3knj n ILE 30 CO 0.00 0.00 0.00 0.80 0.56 0.00 0.00 176.55 177.91 3knj n MET 31 N -2.16 2.44 -3.72 0.38 1.56 -0.93 -4.90 117.12 109.79 3knj n MET 31 Ca -0.05 0.89 -0.29 0.00 -0.27 0.00 0.00 57.70 57.98 3knj n MET 31 Cb 0.51 -2.72 -0.16 0.00 2.15 0.00 0.00 33.22 33.01 3knj n MET 31 CO 0.00 0.00 0.00 0.50 -0.73 0.00 0.00 175.97 175.74 3knj s ARG 32 N 2.02 0.65 0.00 2.12 3.52 -1.26 -4.69 118.95 121.30 3knj s ARG 32 Ca 0.81 -0.67 0.00 0.00 -0.13 0.00 0.00 55.73 55.75 3knj s ARG 32 Cb -0.60 -1.98 0.00 0.00 -1.56 0.00 0.00 34.95 30.82 3knj s ARG 32 CO 0.39 -0.80 0.00 -0.25 -0.81 0.00 0.00 175.30 173.83 3knj n ASP 33 N 5.00 -0.97 -2.36 -2.12 9.92 -1.26 -4.16 116.55 120.59 3knj n ASP 33 Ca -0.06 0.00 -0.11 0.00 -0.53 0.00 0.00 54.79 54.09 3knj n ASP 33 Cb 0.45 -0.38 -0.01 0.00 -0.64 0.00 0.00 41.12 40.54 3knj n ASP 33 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 3knj n GLY 34 N -0.83 -0.38 2.57 0.44 0.00 -1.26 -4.87 105.19 100.85 3knj n GLY 34 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 3knj n GLY 34 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knj n LYS 35 N -2.70 4.38 -0.44 1.61 5.02 -1.26 -4.77 118.16 119.99 3knj n LYS 35 Ca -0.13 -3.68 0.39 0.00 -2.02 0.00 0.00 58.31 52.87 3knj n LYS 35 Cb 0.58 -2.48 0.66 0.00 -0.02 0.00 0.00 35.03 33.78 3knj n LYS 35 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 3knj h LYS 36 N 4.10 0.01 0.17 1.97 3.64 -1.94 0.76 116.57 125.28 3knj h LYS 36 Ca 0.60 -0.00 -0.00 0.00 -1.27 0.00 0.00 60.65 59.97 3knj h LYS 36 Cb 0.34 -0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.16 3knj h LYS 36 CO 1.29 0.00 -0.12 -0.97 -2.27 0.00 0.00 179.45 177.39 3knj h ASN 37 N 0.01 -0.29 -0.16 4.20 -1.24 -1.99 2.19 115.58 118.30 3knj h ASN 37 Ca 0.88 0.02 -0.00 0.00 0.71 0.00 0.00 56.30 57.91 3knj h ASN 37 Cb 2.73 0.09 -0.01 0.00 0.73 0.00 0.00 38.32 41.86 3knj h ASN 37 CO -0.53 -0.19 0.09 0.25 -1.29 0.00 0.00 177.43 175.77 3knj h LEU 38 N -0.29 0.20 0.04 0.34 5.85 0.02 -2.61 115.31 118.86 3knj h LEU 38 Ca -0.01 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.66 3knj h LEU 38 Cb 0.25 -0.05 -0.03 0.00 0.37 0.00 0.00 40.66 41.20 3knj h LEU 38 CO 0.01 0.21 -0.16 0.00 -0.34 0.00 0.00 178.44 178.16 3knj h ALA 39 N 1.00 -0.22 -0.34 1.25 0.00 -0.44 -3.01 119.26 117.50 3knj h ALA 39 Ca 0.06 -0.01 0.07 0.00 0.00 0.00 0.00 54.91 55.03 3knj h ALA 39 Cb 0.05 0.27 -0.08 0.00 0.00 0.00 0.00 17.79 18.04 3knj h ALA 39 CO -0.01 -0.66 -0.16 0.00 0.00 0.00 0.00 179.25 178.41 3knj h ALA 40 N 0.62 0.11 -0.09 0.00 0.00 0.37 -2.94 119.26 117.32 3knj h ALA 40 Ca 0.04 0.13 0.02 0.00 0.00 0.00 0.00 54.91 55.09 3knj h ALA 40 Cb 0.33 0.39 -0.03 0.00 0.00 0.00 0.00 17.79 18.48 3knj h ALA 40 CO -0.13 -0.54 -0.28 0.00 0.00 0.00 0.00 179.25 178.30 3knj h ARG 41 N -0.11 -0.28 -0.34 0.00 3.08 -1.33 -2.83 114.38 112.57 3knj h ARG 41 Ca 0.17 0.02 0.03 0.00 0.07 0.00 0.00 59.98 60.27 3knj h ARG 41 Cb 0.37 0.06 -0.04 0.00 0.08 0.00 0.00 29.97 30.44 3knj h ARG 41 CO -0.41 -0.19 -0.20 -0.89 -1.07 0.00 0.00 179.97 177.21 3knj n ILE 42 N -4.06 -0.23 -0.31 2.04 5.41 -1.11 -1.13 119.36 119.98 3knj n ILE 42 Ca -0.03 1.03 -0.08 0.00 1.00 0.00 0.00 62.75 64.67 3knj n ILE 42 Cb 0.19 -1.29 -0.07 0.00 -0.71 0.00 0.00 39.64 37.76 3knj n ILE 42 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 176.55 176.88 3knj n PHE 43 N -3.98 -0.32 -0.19 1.39 -0.00 -1.07 -0.86 117.46 112.43 3knj n PHE 43 Ca 0.01 0.91 -0.08 0.00 -0.00 0.00 0.00 57.45 58.29 3knj n PHE 43 Cb 0.09 -0.55 0.02 0.00 -0.00 0.00 0.00 39.48 39.04 3knj n PHE 43 CO 0.00 0.00 0.00 1.88 -0.00 0.00 0.00 176.76 178.64 3knj h TYR 44 N 0.00 0.82 0.00 -5.13 -1.99 -1.21 -1.43 116.97 108.04 3knj h TYR 44 Ca 0.12 -0.06 0.00 0.00 2.00 0.00 0.00 58.73 60.78 3knj h TYR 44 Cb 0.30 -0.25 0.00 0.00 2.00 0.00 0.00 36.73 38.78 3knj h TYR 44 CO -0.83 0.67 0.21 -0.25 -0.00 0.00 0.00 178.16 177.96 3knj n ASP 45 N -4.52 0.18 -0.08 3.88 9.92 -0.04 -0.04 116.55 125.86 3knj n ASP 45 Ca 0.02 0.45 -0.13 0.00 -0.53 0.00 0.00 54.79 54.61 3knj n ASP 45 Cb 0.16 -0.43 -0.14 0.00 -0.64 0.00 0.00 41.12 40.06 3knj n ASP 45 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3knj n ALA 46 N -1.45 1.42 0.32 2.24 0.00 -0.55 -4.20 120.51 118.28 3knj n ALA 46 Ca -0.00 -1.09 0.14 0.00 0.00 0.00 0.00 53.44 52.49 3knj n ALA 46 Cb 0.22 -0.36 0.61 0.00 0.00 0.00 0.00 19.45 19.92 3knj n ALA 46 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj h LYS 48 N 0.00 0.22 0.00 0.00 1.57 -1.68 -0.93 116.57 115.75 3knj h LYS 48 Ca 0.00 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 58.52 3knj h LYS 48 Cb 0.29 0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.68 3knj h LYS 48 CO 0.00 1.00 -0.25 -0.89 -0.57 0.00 0.00 179.45 178.74 3knj n ILE 49 N -3.64 0.33 0.17 1.86 2.08 -0.80 -0.19 119.36 119.18 3knj n ILE 49 Ca -0.04 -0.19 0.12 0.00 0.56 0.00 0.00 62.75 63.20 3knj n ILE 49 Cb 0.84 -0.32 0.09 0.00 -0.75 0.00 0.00 39.64 39.50 3knj n ILE 49 CO 0.00 0.00 0.00 0.40 0.56 0.00 0.00 176.55 177.51 3knj h ILE 50 N 0.00 0.00 -0.12 1.39 1.08 -1.00 -1.03 117.51 117.83 3knj h ILE 50 Ca 0.00 -0.99 0.00 0.00 -0.39 0.00 0.00 64.86 63.48 3knj h ILE 50 Cb 0.66 1.76 0.00 0.00 -3.07 0.00 0.00 36.82 36.17 3knj h ILE 50 CO 0.00 0.00 0.00 0.00 -0.69 0.00 0.00 178.15 177.46 3knj n GLN 51 N -2.89 1.31 -0.04 2.37 1.13 -0.38 -3.90 117.38 114.97 3knj n GLN 51 Ca 0.02 -1.47 0.00 0.00 -1.94 0.00 0.00 57.00 53.61 3knj n GLN 51 Cb 0.54 -1.25 0.00 0.00 0.11 0.00 0.00 30.24 29.64 3knj n GLN 51 CO 0.00 0.00 0.00 -1.91 -1.44 0.00 0.00 177.06 173.71 3knj n GLU 52 N 0.66 0.03 0.00 -1.09 2.13 0.74 -4.75 120.64 118.36 3knj n GLU 52 Ca 0.09 -0.55 0.00 0.00 0.66 0.00 0.00 57.16 57.35 3knj n GLU 52 Cb 0.34 -0.51 0.00 0.00 0.27 0.00 0.00 31.44 31.55 3knj n GLU 52 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 3knj n LYS 53 N -0.01 0.58 -3.63 5.31 5.02 -0.40 -4.93 118.16 120.10 3knj n LYS 53 Ca 0.00 -0.07 -0.11 0.00 -2.02 0.00 0.00 58.31 56.11 3knj n LYS 53 Cb 0.51 -0.40 -0.07 0.00 -0.02 0.00 0.00 35.03 35.05 3knj n LYS 53 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 3knj s THR 54 N -0.10 0.00 -2.00 -0.18 -1.32 -1.25 -5.03 115.64 105.76 3knj s THR 54 Ca 0.00 0.00 0.15 0.00 -1.21 0.00 0.00 61.69 60.63 3knj s THR 54 Cb 0.00 -1.00 0.43 0.00 -1.51 0.00 0.00 72.50 70.42 3knj s THR 54 CO 0.00 0.00 1.31 0.61 -2.21 0.00 0.00 174.62 174.33 3knj n GLY 55 N 3.15 -0.53 3.42 6.08 0.00 -1.26 -3.80 105.19 112.25 3knj n GLY 55 Ca -0.16 -0.09 -0.30 0.00 0.00 0.00 0.00 46.02 45.47 3knj n GLY 55 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3knj s GLN 56 N -2.00 -2.13 -0.30 1.61 -1.52 -1.25 -4.99 119.66 109.07 3knj s GLN 56 Ca 0.22 0.15 0.03 0.00 -1.95 0.00 0.00 55.36 53.82 3knj s GLN 56 Cb 0.10 -1.47 0.08 0.00 -0.22 0.00 0.00 33.01 31.51 3knj s GLN 56 CO 0.17 -4.36 -0.02 -1.83 -0.25 0.00 0.00 175.29 169.01 3knj s GLU 57 N -5.11 1.77 0.00 2.91 -1.05 -1.26 -4.46 118.70 111.51 3knj s GLU 57 Ca 0.69 -1.60 0.00 0.00 -0.15 0.00 0.00 54.97 53.91 3knj s GLU 57 Cb -0.14 -3.02 0.00 0.00 -0.44 0.00 0.00 34.13 30.54 3knj s GLU 57 CO 0.58 -0.78 0.00 -2.30 0.95 0.00 0.00 175.26 173.72 3knj n PRO 58 N 4.36 0.00 0.25 -4.83 -0.02 -1.26 -1.05 135.00 132.45 3knj n PRO 58 Ca -0.04 0.00 0.18 0.00 -2.02 0.00 0.00 63.50 61.62 3knj n PRO 58 Cb 0.42 0.00 0.86 0.00 -0.02 0.00 0.00 33.50 34.76 3knj n PRO 58 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 3knj h LEU 59 N 0.00 0.00 0.15 2.45 6.46 -1.98 -1.11 115.31 121.28 3knj h LEU 59 Ca 0.00 0.00 -0.28 0.00 -0.12 0.00 0.00 57.88 57.48 3knj h LEU 59 Cb 0.00 0.00 0.01 0.00 -0.73 0.00 0.00 40.66 39.94 3knj h LEU 59 CO 0.00 0.00 -1.36 0.50 -0.62 0.00 0.00 178.44 176.96 3knj h LYS 60 N 0.00 0.31 0.48 1.25 1.63 -1.52 -1.87 116.57 116.85 3knj h LYS 60 Ca 0.07 -0.54 -0.02 0.00 -0.85 0.00 0.00 60.65 59.31 3knj h LYS 60 Cb 0.61 0.20 -0.01 0.00 -0.60 0.00 0.00 32.23 32.43 3knj h LYS 60 CO -0.00 1.26 -0.38 0.28 -3.45 0.00 0.00 179.45 177.16 3knj h VAL 61 N -0.20 0.00 -0.65 2.00 2.07 -1.33 -1.81 116.25 116.32 3knj h VAL 61 Ca -0.27 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.34 3knj h VAL 61 Cb 1.84 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 31.50 3knj h VAL 61 CO 0.12 0.00 -0.47 0.15 0.02 0.00 0.00 177.57 177.39 3knj h PHE 62 N -0.83 -1.41 -0.52 1.57 3.57 -1.38 0.06 116.94 118.00 3knj h PHE 62 Ca -0.06 0.09 0.08 0.00 3.53 0.00 0.00 57.97 61.61 3knj h PHE 62 Cb 0.69 0.71 -0.10 0.00 2.79 0.00 0.00 35.95 40.04 3knj h PHE 62 CO -0.14 -0.42 -0.42 -0.22 -2.23 0.00 0.00 178.31 174.87 3knj h LYS 63 N -0.20 -0.24 0.68 1.11 1.63 -1.13 0.25 116.57 118.66 3knj h LYS 63 Ca 0.18 0.02 -0.03 0.00 -0.85 0.00 0.00 60.65 59.96 3knj h LYS 63 Cb 0.55 0.06 0.01 0.00 -0.60 0.00 0.00 32.23 32.24 3knj h LYS 63 CO -0.74 -0.16 -0.33 0.37 -3.45 0.00 0.00 179.45 175.14 3knj h GLN 64 N -0.25 -0.88 -0.99 1.90 5.75 -0.69 -1.64 115.11 118.30 3knj h GLN 64 Ca 0.17 0.06 0.37 0.00 -0.15 0.00 0.00 58.65 59.10 3knj h GLN 64 Cb 0.57 0.20 -0.17 0.00 1.07 0.00 0.00 27.48 29.14 3knj h GLN 64 CO -0.65 -0.58 0.47 0.00 -2.65 0.00 0.00 178.83 175.42 3knj h ALA 65 N -0.59 1.96 0.50 3.38 0.00 -0.32 0.89 119.26 125.08 3knj h ALA 65 Ca -0.09 0.26 -0.02 0.00 0.00 0.00 0.00 54.91 55.05 3knj h ALA 65 Cb 0.70 0.33 0.00 0.00 0.00 0.00 0.00 17.79 18.83 3knj h ALA 65 CO 0.15 -0.81 -0.24 0.28 0.00 0.00 0.00 179.25 178.63 3knj h VAL 66 N 0.07 0.00 -0.47 0.00 2.07 -0.45 -2.78 116.25 114.69 3knj h VAL 66 Ca 0.78 -0.19 0.05 0.00 0.82 0.00 0.00 66.70 68.17 3knj h VAL 66 Cb 1.96 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.68 3knj h VAL 66 CO -0.75 0.00 0.21 -0.08 0.02 0.00 0.00 177.57 176.97 3knj h GLU 67 N -0.86 0.40 0.00 1.57 4.57 -0.16 -0.91 114.58 119.19 3knj h GLU 67 Ca -0.07 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.09 3knj h GLU 67 Cb 0.52 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 29.02 3knj h GLU 67 CO 0.11 0.27 0.00 0.09 -1.18 0.00 0.00 179.01 178.30 3knj n ASN 68 N -4.94 0.00 -0.08 1.04 3.02 0.29 -1.31 115.26 113.28 3knj n ASN 68 Ca 0.04 0.41 -0.07 0.00 -0.03 0.00 0.00 54.58 54.93 3knj n ASN 68 Cb 0.15 -0.43 -0.15 0.00 -0.61 0.00 0.00 39.78 38.73 3knj n ASN 68 CO 0.00 0.00 0.00 0.52 -2.62 0.00 0.00 177.26 175.16 3knj n VAL 69 N -1.43 1.13 -1.69 2.41 0.31 -0.42 -4.97 118.33 113.67 3knj n VAL 69 Ca 0.02 -0.77 -0.64 0.00 -0.01 0.00 0.00 64.34 62.93 3knj n VAL 69 Cb 0.05 -0.41 -0.09 0.00 -0.91 0.00 0.00 33.84 32.47 3knj n VAL 69 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 3knj n LYS 70 N -2.64 0.30 -2.73 5.55 5.02 -0.43 -4.72 118.16 118.51 3knj n LYS 70 Ca -0.27 0.11 -0.43 0.00 -2.02 0.00 0.00 58.31 55.69 3knj n LYS 70 Cb 1.05 -1.67 -0.03 0.00 -0.02 0.00 0.00 35.03 34.36 3knj n LYS 70 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 3knj s PRO 71 N 3.47 3.64 0.45 1.97 0.04 -1.26 -4.95 135.00 138.36 3knj s PRO 71 Ca 1.05 0.37 0.22 0.00 0.04 0.00 0.00 61.00 62.68 3knj s PRO 71 Cb -1.38 -3.91 1.05 0.00 0.04 0.00 0.00 34.50 30.30 3knj s PRO 71 CO 0.76 -1.26 1.91 -0.09 0.04 0.00 0.00 177.00 178.36 3knj h ARG 72 N 9.07 0.00 -2.26 4.56 9.65 -1.93 -3.45 114.38 130.03 3knj h ARG 72 Ca -0.23 0.00 -0.02 0.00 -1.10 0.00 0.00 59.98 58.62 3knj h ARG 72 Cb 1.07 0.00 -0.23 0.00 -1.39 0.00 0.00 29.97 29.42 3knj h ARG 72 CO 1.06 0.24 -0.16 -1.64 2.80 0.00 0.00 179.97 182.27 3knj s MET 73 N -3.96 0.53 0.25 0.20 -1.94 -1.26 -3.39 119.30 109.74 3knj s MET 73 Ca -0.01 1.13 0.01 0.00 -1.71 0.00 0.00 55.69 55.11 3knj s MET 73 Cb 0.12 0.30 0.01 0.00 2.01 0.00 0.00 34.83 37.27 3knj s MET 73 CO 0.64 -0.18 0.11 -0.85 -0.01 0.00 0.00 175.02 174.73 3knj n GLU 74 N 4.75 1.23 -3.85 2.03 0.28 -0.90 -4.23 120.64 119.94 3knj n GLU 74 Ca -0.17 -1.68 -0.30 0.00 -0.16 0.00 0.00 57.16 54.85 3knj n GLU 74 Cb 0.54 0.29 -0.14 0.00 1.43 0.00 0.00 31.44 33.57 3knj n GLU 74 CO 0.00 0.00 0.00 0.14 -0.16 0.00 0.00 177.13 177.11 3knj s VAL 75 N -1.52 2.13 -0.24 3.84 -7.23 -1.26 -0.59 120.40 115.52 3knj s VAL 75 Ca 0.09 -3.05 -0.29 0.00 -1.81 0.00 0.00 61.98 56.91 3knj s VAL 75 Cb -0.01 -2.48 0.00 0.00 0.56 0.00 0.00 36.38 34.46 3knj s VAL 75 CO 0.06 -0.85 1.18 -0.13 -0.31 0.00 0.00 175.10 175.05 3knj s ARG 76 N -0.08 4.13 0.00 4.82 0.52 0.33 -4.80 118.95 123.86 3knj s ARG 76 Ca 0.18 1.38 0.00 0.00 -0.52 0.00 0.00 55.73 56.76 3knj s ARG 76 Cb -0.24 -3.76 0.00 0.00 0.52 0.00 0.00 34.95 31.47 3knj s ARG 76 CO -0.01 -0.83 0.00 0.45 0.02 0.00 0.00 175.30 174.94 3knj n SER 77 N 6.84 0.00 0.00 0.23 2.88 -1.26 -2.59 113.62 119.72 3knj n SER 77 Ca 0.13 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.67 3knj n SER 77 Cb 0.46 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.92 3knj n SER 77 CO 0.00 0.00 0.00 -1.14 -1.23 0.00 0.00 175.04 172.67 3knj n ARG 78 N 0.00 0.00 -3.57 -1.46 3.00 -1.17 -4.45 116.66 109.01 3knj n ARG 78 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 57.85 57.84 3knj n ARG 78 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 32.46 32.42 3knj n ARG 78 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 3knj s ARG 79 N -1.67 0.49 0.06 -0.14 3.00 -1.26 -4.35 118.95 115.07 3knj s ARG 79 Ca 0.00 1.17 -0.01 0.00 -1.00 0.00 0.00 55.73 55.89 3knj s ARG 79 Cb 0.00 0.64 -0.00 0.00 0.00 0.00 0.00 34.95 35.59 3knj s ARG 79 CO 0.00 -0.16 -0.03 0.28 0.00 0.00 0.00 175.30 175.39 3knj n VAL 80 N 5.13 1.01 0.00 7.11 0.31 -1.26 -4.91 118.33 125.71 3knj n VAL 80 Ca -0.12 0.31 0.00 0.00 -0.01 0.00 0.00 64.34 64.52 3knj n VAL 80 Cb 0.51 -1.54 0.00 0.00 -0.91 0.00 0.00 33.84 31.90 3knj n VAL 80 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3knj n GLY 81 N 3.30 -1.44 0.00 2.92 0.00 -1.26 -5.01 105.19 103.70 3knj n GLY 81 Ca -0.01 0.86 0.00 0.00 0.00 0.00 0.00 46.02 46.87 3knj n GLY 81 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knj n GLY 82 N 0.00 2.61 3.29 -0.02 0.00 -1.26 -5.03 105.19 104.77 3knj n GLY 82 Ca 0.00 -0.52 0.03 0.00 0.00 0.00 0.00 46.02 45.53 3knj n GLY 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knj s ALA 83 N -0.22 -3.00 -0.92 4.61 0.00 -1.26 -5.07 121.76 115.90 3knj s ALA 83 Ca 0.00 1.86 -0.16 0.00 0.00 0.00 0.00 51.96 53.66 3knj s ALA 83 Cb 0.00 -2.21 -0.26 0.00 0.00 0.00 0.00 23.12 20.65 3knj s ALA 83 CO 0.00 -1.07 2.27 0.09 0.00 0.00 0.00 175.76 177.05 3knj n ASN 84 N 4.98 -0.27 -4.69 0.00 3.02 -1.26 -4.47 115.26 112.56 3knj n ASN 84 Ca -0.08 -0.81 -0.42 0.00 -0.03 0.00 0.00 54.58 53.24 3knj n ASN 84 Cb 0.53 -0.93 -0.03 0.00 -0.61 0.00 0.00 39.78 38.74 3knj n ASN 84 CO 0.00 0.00 0.00 -0.31 -2.62 0.00 0.00 177.26 174.33 3knj s TYR 85 N 5.41 2.26 -1.28 3.10 4.12 -1.26 -4.68 117.35 125.02 3knj s TYR 85 Ca 1.19 0.08 -0.14 0.00 0.02 0.00 0.00 57.07 58.22 3knj s TYR 85 Cb -0.63 -4.13 0.13 0.00 -1.52 0.00 0.00 41.96 35.82 3knj s TYR 85 CO 0.41 -4.60 1.69 1.04 0.02 0.00 0.00 175.55 174.11 3knj n GLN 86 N 5.55 3.32 -1.91 -0.62 6.02 -1.26 -3.04 117.38 125.44 3knj n GLN 86 Ca 0.17 -3.50 -0.42 0.00 -0.01 0.00 0.00 57.00 53.24 3knj n GLN 86 Cb 0.39 -3.16 -0.03 0.00 1.02 0.00 0.00 30.24 28.46 3knj n GLN 86 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3knj s VAL 87 N 2.15 2.58 -0.25 5.09 1.01 -1.07 -4.78 120.40 125.13 3knj s VAL 87 Ca 0.45 0.40 -0.09 0.00 0.00 0.00 0.00 61.98 62.74 3knj s VAL 87 Cb 0.03 -3.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.12 3knj s VAL 87 CO 0.01 0.03 0.13 -2.16 0.00 0.00 0.00 175.10 173.11 3knj s PRO 88 N 1.24 3.89 0.00 2.72 0.04 -1.26 -0.52 135.00 141.11 3knj s PRO 88 Ca 0.71 -0.36 0.00 0.00 0.04 0.00 0.00 61.00 61.39 3knj s PRO 88 Cb -0.44 -3.48 0.00 0.00 0.04 0.00 0.00 34.50 30.62 3knj s PRO 88 CO 0.31 -0.08 0.00 0.00 0.04 0.00 0.00 177.00 177.27 3knj n MET 89 N 4.68 0.00 -2.46 4.56 0.00 0.25 -4.90 117.12 119.23 3knj n MET 89 Ca -0.15 0.00 -0.42 0.00 0.00 0.00 0.00 57.70 57.13 3knj n MET 89 Cb 0.52 0.00 -0.03 0.00 0.00 0.00 0.00 33.22 33.71 3knj n MET 89 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 175.97 174.76 3knj s GLU 90 N -0.60 4.43 0.17 3.17 2.02 -1.26 -2.12 118.70 124.51 3knj s GLU 90 Ca 0.00 1.71 -0.24 0.00 0.02 0.00 0.00 54.97 56.46 3knj s GLU 90 Cb 0.00 -3.40 -0.08 0.00 0.10 0.00 0.00 34.13 30.75 3knj s GLU 90 CO 0.00 -0.27 0.75 0.08 0.02 0.00 0.00 175.26 175.84 3knj s VAL 91 N 1.28 4.44 0.55 2.63 1.01 -1.22 -4.88 120.40 124.22 3knj s VAL 91 Ca 0.57 1.57 -0.06 0.00 0.00 0.00 0.00 61.98 64.06 3knj s VAL 91 Cb -0.27 -4.05 -0.02 0.00 0.00 0.00 0.00 36.38 32.04 3knj s VAL 91 CO 0.28 0.45 0.88 -0.55 0.00 0.00 0.00 175.10 176.15 3knj s SER 92 N -1.26 5.95 0.52 3.32 0.15 -1.26 -4.84 113.70 116.28 3knj s SER 92 Ca 0.37 0.91 0.21 0.00 0.70 0.00 0.00 55.95 58.14 3knj s SER 92 Cb -0.21 -2.04 1.33 0.00 -1.71 0.00 0.00 66.02 63.39 3knj s SER 92 CO 0.24 -0.84 2.05 1.55 1.20 0.00 0.00 173.24 177.44 3knj h PRO 93 N -0.04 0.02 0.05 5.44 0.13 -1.97 0.24 132.00 135.86 3knj h PRO 93 Ca -0.46 -0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.67 3knj h PRO 93 Cb 1.23 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 3knj h PRO 93 CO 0.61 0.01 -0.02 0.00 -0.23 0.00 0.00 178.00 178.37 3knj h ARG 94 N 0.02 -0.06 -0.66 0.86 3.08 -1.98 -2.81 114.38 112.82 3knj h ARG 94 Ca 0.16 0.00 0.14 0.00 0.07 0.00 0.00 59.98 60.36 3knj h ARG 94 Cb 0.62 0.01 -0.12 0.00 0.08 0.00 0.00 29.97 30.56 3knj h ARG 94 CO -0.00 -0.04 -0.03 -0.09 -1.07 0.00 0.00 179.97 178.74 3knj h ARG 95 N -0.13 0.09 -1.05 0.04 2.43 -1.95 1.92 114.38 115.73 3knj h ARG 95 Ca -0.01 -0.01 0.31 0.00 -0.81 0.00 0.00 59.98 59.47 3knj h ARG 95 Cb 0.05 -0.02 -0.13 0.00 -0.42 0.00 0.00 29.97 29.45 3knj h ARG 95 CO 0.01 0.06 0.63 0.37 -1.51 0.00 0.00 179.97 179.52 3knj h GLN 96 N 0.09 0.36 0.00 0.20 4.15 -0.61 0.40 115.11 119.70 3knj h GLN 96 Ca 0.35 -0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.75 3knj h GLN 96 Cb 0.58 -0.08 0.00 0.00 0.21 0.00 0.00 27.48 28.18 3knj h GLN 96 CO -0.60 0.24 -0.28 0.37 -1.93 0.00 0.00 178.83 176.63 3knj h GLN 97 N 0.37 0.00 -0.98 1.69 4.15 0.81 -3.26 115.11 117.88 3knj h GLN 97 Ca 0.70 0.00 0.27 0.00 0.77 0.00 0.00 58.65 60.39 3knj h GLN 97 Cb 1.64 0.00 -0.18 0.00 0.21 0.00 0.00 27.48 29.15 3knj h GLN 97 CO -0.50 0.00 0.02 0.77 -1.93 0.00 0.00 178.83 177.19 3knj h SER 98 N -0.73 -0.49 0.61 -0.69 0.02 0.30 -0.76 113.55 111.81 3knj h SER 98 Ca 0.00 0.28 -0.03 0.00 -0.84 0.00 0.00 61.79 61.20 3knj h SER 98 Cb 0.28 0.49 0.01 0.00 0.14 0.00 0.00 62.40 63.31 3knj h SER 98 CO 0.00 -0.35 -0.29 -0.07 -1.14 0.00 0.00 176.83 174.98 3knj h LEU 99 N 0.01 -0.69 0.00 5.07 3.38 -0.40 -3.08 115.31 119.60 3knj h LEU 99 Ca 0.59 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.55 3knj h LEU 99 Cb 1.20 0.18 0.00 0.00 0.09 0.00 0.00 40.66 42.13 3knj h LEU 99 CO -0.92 -0.32 0.00 0.00 0.09 0.00 0.00 178.44 177.29 3knj n ALA 100 N -2.66 0.00 -0.21 1.53 0.00 -0.38 0.34 120.51 119.13 3knj n ALA 100 Ca -0.11 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.36 3knj n ALA 100 Cb 0.34 0.38 0.08 0.00 0.00 0.00 0.00 19.45 20.25 3knj n ALA 100 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3knj n LEU 101 N -2.23 -0.22 0.28 0.00 4.77 -0.66 0.78 117.00 119.71 3knj n LEU 101 Ca 0.00 0.99 -0.16 0.00 -0.03 0.00 0.00 56.01 56.80 3knj n LEU 101 Cb 0.00 -0.29 -0.08 0.00 -2.33 0.00 0.00 43.42 40.72 3knj n LEU 101 CO 0.00 -0.94 0.68 -0.09 -1.33 0.00 0.00 177.39 175.71 3knj h ARG 102 N 0.00 -0.69 -0.79 3.23 2.43 -0.02 -3.03 114.38 115.52 3knj h ARG 102 Ca 0.27 0.05 0.15 0.00 -0.81 0.00 0.00 59.98 59.63 3knj h ARG 102 Cb 0.41 0.16 -0.15 0.00 -0.42 0.00 0.00 29.97 29.97 3knj h ARG 102 CO -0.59 -0.46 -0.27 -1.49 -1.51 0.00 0.00 179.97 175.65 3knj h TRP 103 N -0.72 -0.68 -0.48 2.20 6.55 0.25 -1.65 115.95 121.43 3knj h TRP 103 Ca -0.06 0.08 0.05 0.00 0.95 0.00 0.00 58.89 59.92 3knj h TRP 103 Cb 0.58 0.42 -0.08 0.00 -0.86 0.00 0.00 29.16 29.22 3knj h TRP 103 CO -0.09 -0.37 -0.52 -0.07 -1.05 0.00 0.00 178.44 176.34 3knj h LEU 104 N -0.04 -1.78 -0.33 -4.49 -0.00 -1.33 0.47 115.31 107.80 3knj h LEU 104 Ca 0.34 0.24 0.05 0.00 -0.00 0.00 0.00 57.88 58.51 3knj h LEU 104 Cb 0.59 0.74 -0.08 0.00 -0.00 0.00 0.00 40.66 41.91 3knj h LEU 104 CO -0.83 -0.34 -0.51 0.58 -0.00 0.00 0.00 178.44 177.34 3knj h VAL 105 N -0.30 0.04 -0.21 1.22 2.07 -1.31 0.99 116.25 118.75 3knj h VAL 105 Ca 0.08 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.63 3knj h VAL 105 Cb 0.52 0.04 -0.06 0.00 -1.52 0.00 0.00 31.29 30.27 3knj h VAL 105 CO -0.61 0.00 -0.44 1.56 0.02 0.00 0.00 177.57 178.10 3knj h GLN 106 N -0.42 -0.39 -0.12 1.57 1.08 -0.88 0.40 115.11 116.35 3knj h GLN 106 Ca 0.08 0.03 0.04 0.00 -1.45 0.00 0.00 58.65 57.35 3knj h GLN 106 Cb 0.62 0.09 -0.00 0.00 -0.05 0.00 0.00 27.48 28.13 3knj h GLN 106 CO -0.55 -0.26 0.16 0.00 -0.95 0.00 0.00 178.83 177.23 3knj h ALA 107 N -0.42 1.64 0.01 3.87 0.00 0.58 -2.48 119.26 122.45 3knj h ALA 107 Ca 0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.95 3knj h ALA 107 Cb 0.52 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3knj h ALA 107 CO -0.41 -0.22 -0.00 0.00 0.00 0.00 0.00 179.25 178.61 3knj h ALA 108 N 1.79 -0.01 0.00 0.00 0.00 0.38 -3.28 119.26 118.15 3knj h ALA 108 Ca 0.06 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3knj h ALA 108 Cb 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.17 3knj h ALA 108 CO -0.00 -0.02 0.00 0.09 0.00 0.00 0.00 179.25 179.32 3knj n ASN 109 N -4.69 0.00 -0.96 0.00 3.02 0.11 -2.15 115.26 110.60 3knj n ASN 109 Ca -0.06 -0.19 0.00 0.00 -0.03 0.00 0.00 54.58 54.30 3knj n ASN 109 Cb 0.30 0.00 0.16 0.00 -0.61 0.00 0.00 39.78 39.63 3knj n ASN 109 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3knj n GLN 110 N -0.71 1.84 -5.10 3.52 6.02 -1.12 -4.96 117.38 116.87 3knj n GLN 110 Ca 0.01 -3.37 -0.32 0.00 -0.01 0.00 0.00 57.00 53.31 3knj n GLN 110 Cb 0.01 -1.62 -0.17 0.00 1.02 0.00 0.00 30.24 29.48 3knj n GLN 110 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 177.06 177.08 3knj s ARG 111 N -3.08 3.07 0.00 -1.09 0.52 -0.91 -5.01 118.95 112.44 3knj s ARG 111 Ca 0.40 -0.86 0.00 0.00 -0.52 0.00 0.00 55.73 54.75 3knj s ARG 111 Cb 0.38 -2.35 0.00 0.00 0.52 0.00 0.00 34.95 33.50 3knj s ARG 111 CO -0.06 0.15 0.43 -0.35 0.02 0.00 0.00 175.30 175.49 3knj n PRO 112 N 3.62 0.00 -1.67 3.54 -0.04 -1.26 -4.76 135.00 134.43 3knj n PRO 112 Ca -0.19 0.09 -0.46 0.00 -0.04 0.00 0.00 63.50 62.90 3knj n PRO 112 Cb 0.53 -1.58 -0.04 0.00 -0.04 0.00 0.00 33.50 32.37 3knj n PRO 112 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 3knj n GLU 113 N -0.93 2.40 0.00 0.54 -0.58 -1.26 -4.88 120.64 115.93 3knj n GLU 113 Ca 0.00 0.87 0.00 0.00 -0.42 0.00 0.00 57.16 57.61 3knj n GLU 113 Cb 0.08 -2.80 0.00 0.00 -0.57 0.00 0.00 31.44 28.15 3knj n GLU 113 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 3knj n ARG 114 N 7.10 0.00 -3.68 3.49 5.12 -1.26 -4.56 116.66 122.87 3knj n ARG 114 Ca 0.22 0.50 -0.24 0.00 -1.93 0.00 0.00 57.85 56.40 3knj n ARG 114 Cb 0.34 -1.50 -0.17 0.00 -1.16 0.00 0.00 32.46 29.97 3knj n ARG 114 CO 0.00 0.00 0.00 1.03 -1.93 0.00 0.00 177.63 176.73 3knj s ARG 115 N -3.00 0.23 0.00 5.56 0.52 -1.26 -5.08 118.95 115.92 3knj s ARG 115 Ca -0.00 0.01 0.00 0.00 -0.52 0.00 0.00 55.73 55.22 3knj s ARG 115 Cb 0.00 -1.38 0.00 0.00 0.52 0.00 0.00 34.95 34.09 3knj s ARG 115 CO 0.00 -0.51 0.00 0.00 0.02 0.00 0.00 175.30 174.81 3knj n ALA 116 N 5.22 0.00 -0.32 2.13 0.00 -1.26 -1.26 120.51 125.01 3knj n ALA 116 Ca -0.06 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.29 3knj n ALA 116 Cb 0.49 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.86 3knj n ALA 116 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj h ALA 117 N 0.00 -0.44 -0.84 0.00 0.00 -1.92 0.40 119.26 116.46 3knj h ALA 117 Ca 0.00 0.09 0.24 0.00 0.00 0.00 0.00 54.91 55.25 3knj h ALA 117 Cb 0.00 1.29 -0.03 0.00 0.00 0.00 0.00 17.79 19.05 3knj h ALA 117 CO 0.00 -0.77 0.79 -0.39 0.00 0.00 0.00 179.25 178.88 3knj h VAL 118 N -0.01 0.28 -0.01 0.00 -1.51 -1.47 1.97 116.25 115.50 3knj h VAL 118 Ca 0.12 0.00 -0.21 0.00 -1.23 0.00 0.00 66.70 65.39 3knj h VAL 118 Cb 0.33 0.40 -0.00 0.00 -2.13 0.00 0.00 31.29 29.88 3knj h VAL 118 CO -0.73 0.00 -0.89 0.03 -1.23 0.00 0.00 177.57 174.75 3knj h ARG 119 N 0.00 0.31 -0.12 5.19 3.08 0.03 -3.23 114.38 119.64 3knj h ARG 119 Ca 0.40 -0.33 -0.02 0.00 0.07 0.00 0.00 59.98 60.11 3knj h ARG 119 Cb 1.97 0.09 -0.00 0.00 0.08 0.00 0.00 29.97 32.11 3knj h ARG 119 CO -0.00 1.02 0.01 0.82 -1.07 0.00 0.00 179.97 180.75 3knj h ILE 120 N 0.18 1.23 -0.18 2.04 1.08 0.37 -2.14 117.51 120.09 3knj h ILE 120 Ca -0.06 -0.72 0.02 0.00 -0.39 0.00 0.00 64.86 63.72 3knj h ILE 120 Cb 1.51 1.47 -0.03 0.00 -3.07 0.00 0.00 36.82 36.71 3knj h ILE 120 CO 0.15 0.21 -0.22 0.00 -0.69 0.00 0.00 178.15 177.59 3knj h ALA 121 N 0.78 -0.47 0.05 1.87 0.00 -1.26 -0.78 119.26 119.44 3knj h ALA 121 Ca 0.04 0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.97 3knj h ALA 121 Cb 0.31 0.89 -0.03 0.00 0.00 0.00 0.00 17.79 18.97 3knj h ALA 121 CO 0.00 -0.58 -0.15 0.45 0.00 0.00 0.00 179.25 178.97 3knj h HIS 122 N -0.15 -0.40 0.00 0.00 3.86 -1.63 0.31 115.15 117.14 3knj h HIS 122 Ca 0.03 0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.25 3knj h HIS 122 Cb 0.23 0.17 0.00 0.00 1.06 0.00 0.00 27.41 28.87 3knj h HIS 122 CO -0.67 -0.23 0.25 1.49 0.86 0.00 0.00 177.93 179.63 3knj h GLU 123 N -0.28 0.00 0.00 2.45 4.57 -1.03 1.18 114.58 121.46 3knj h GLU 123 Ca 0.04 0.00 -0.27 0.00 -1.18 0.00 0.00 59.36 57.94 3knj h GLU 123 Cb 0.32 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 28.86 3knj h GLU 123 CO -0.12 0.00 -2.07 1.28 -1.18 0.00 0.00 179.01 176.92 3knj n LEU 124 N -2.57 0.00 0.07 1.64 4.77 -0.33 -3.80 117.00 116.79 3knj n LEU 124 Ca -0.02 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 55.93 3knj n LEU 124 Cb 0.29 0.37 -0.02 0.00 -2.33 0.00 0.00 43.42 41.73 3knj n LEU 124 CO 0.11 0.37 0.15 0.24 -1.33 0.00 0.00 177.39 176.93 3knj h MET 125 N 0.00 -0.22 -0.17 3.23 2.86 0.35 -0.32 114.93 120.67 3knj h MET 125 Ca -0.41 0.01 0.05 0.00 -2.06 0.00 0.00 59.70 57.30 3knj h MET 125 Cb 1.91 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 33.61 3knj h MET 125 CO 0.02 -0.15 0.14 -0.44 1.06 0.00 0.00 176.91 177.54 3knj h ASP 126 N -0.63 0.00 0.19 1.22 3.45 0.94 -2.25 116.42 119.34 3knj h ASP 126 Ca -0.02 0.00 -0.01 0.00 0.43 0.00 0.00 57.03 57.43 3knj h ASP 126 Cb 0.17 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 38.95 3knj h ASP 126 CO 0.04 0.00 -0.09 0.00 -1.57 0.00 0.00 179.24 177.62 3knj h ALA 127 N 1.88 -0.44 -1.19 3.45 0.00 -1.63 -1.26 119.26 120.07 3knj h ALA 127 Ca 0.08 -0.06 0.37 0.00 0.00 0.00 0.00 54.91 55.30 3knj h ALA 127 Cb 0.35 0.10 -0.12 0.00 0.00 0.00 0.00 17.79 18.12 3knj h ALA 127 CO -0.00 -0.42 0.76 0.00 0.00 0.00 0.00 179.25 179.58 3knj h ALA 128 N -1.56 2.48 -0.03 0.00 0.00 -0.88 2.45 119.26 121.72 3knj h ALA 128 Ca -0.03 0.11 -0.15 0.00 0.00 0.00 0.00 54.91 54.84 3knj h ALA 128 Cb 0.20 0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 3knj h ALA 128 CO 0.04 -1.04 -0.66 1.49 0.00 0.00 0.00 179.25 179.08 3knj h GLU 129 N 0.20 0.13 0.00 0.00 4.81 -1.46 -3.44 114.58 114.83 3knj h GLU 129 Ca 0.74 -0.10 0.00 0.00 -0.13 0.00 0.00 59.36 59.87 3knj h GLU 129 Cb 2.13 0.02 0.00 0.00 0.63 0.00 0.00 28.75 31.53 3knj h GLU 129 CO -0.41 0.74 0.00 0.41 -0.73 0.00 0.00 179.01 179.02 3knj n GLY 130 N 0.37 3.51 2.55 1.92 0.00 0.82 -5.02 105.19 109.35 3knj n GLY 130 Ca -0.02 -0.64 -0.16 0.00 0.00 0.00 0.00 46.02 45.20 3knj n GLY 130 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3knj n LYS 131 N 0.00 1.64 -3.52 1.61 2.85 -0.55 -4.73 118.16 115.46 3knj n LYS 131 Ca 0.00 -1.14 -0.19 0.00 -1.05 0.00 0.00 58.31 55.93 3knj n LYS 131 Cb 0.00 -2.24 -0.01 0.00 -0.65 0.00 0.00 35.03 32.14 3knj n LYS 131 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 3knj s GLY 132 N 3.31 1.61 -0.09 2.58 0.00 -1.16 -4.52 107.32 109.04 3knj s GLY 132 Ca 0.35 -1.48 -0.24 0.00 0.00 0.00 0.00 44.72 43.35 3knj s GLY 132 CO -0.02 -1.39 0.85 -1.33 0.00 0.00 0.00 173.10 171.20 3knj h GLY 133 N 0.94 -0.06 0.57 0.20 0.00 -1.89 -1.50 103.07 101.33 3knj h GLY 133 Ca -0.46 0.02 0.04 0.00 0.00 0.00 0.00 47.33 46.94 3knj h GLY 133 CO 0.53 -0.02 -0.04 0.00 0.00 0.00 0.00 176.54 177.01 3knj h ALA 134 N -0.03 0.17 -0.82 3.60 0.00 -1.87 0.10 119.26 120.41 3knj h ALA 134 Ca -0.01 0.08 0.19 0.00 0.00 0.00 0.00 54.91 55.18 3knj h ALA 134 Cb 0.68 0.16 -0.12 0.00 0.00 0.00 0.00 17.79 18.51 3knj h ALA 134 CO 0.01 -0.46 0.27 0.28 0.00 0.00 0.00 179.25 179.35 3knj h VAL 135 N 0.02 0.48 -0.94 0.00 2.07 -1.89 1.20 116.25 117.20 3knj h VAL 135 Ca 0.11 -0.11 0.16 0.00 0.82 0.00 0.00 66.70 67.68 3knj h VAL 135 Cb 0.16 0.13 -0.08 0.00 -1.52 0.00 0.00 31.29 29.98 3knj h VAL 135 CO -0.22 0.06 0.60 0.50 0.02 0.00 0.00 177.57 178.52 3knj h LYS 136 N 0.33 0.68 -0.10 1.57 3.11 0.28 0.55 116.57 122.99 3knj h LYS 136 Ca 0.49 -0.04 -0.19 0.00 -2.81 0.00 0.00 60.65 58.10 3knj h LYS 136 Cb 0.89 -0.15 -0.00 0.00 -1.00 0.00 0.00 32.23 31.96 3knj h LYS 136 CO -0.53 0.45 -0.72 0.87 -2.81 0.00 0.00 179.45 176.70 3knj h LYS 137 N 0.70 0.48 -0.63 1.90 1.57 0.21 -1.17 116.57 119.62 3knj h LYS 137 Ca 0.49 -0.39 0.13 0.00 -1.87 0.00 0.00 60.65 59.01 3knj h LYS 137 Cb 0.81 0.08 -0.11 0.00 0.08 0.00 0.00 32.23 33.09 3knj h LYS 137 CO -0.25 1.02 -0.06 -0.22 -0.57 0.00 0.00 179.45 179.37 3knj h LYS 138 N 0.33 0.07 0.30 3.15 3.64 0.26 -1.10 116.57 123.22 3knj h LYS 138 Ca -0.03 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.33 3knj h LYS 138 Cb 1.30 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 33.11 3knj h LYS 138 CO 0.13 0.04 -0.14 0.93 -2.27 0.00 0.00 179.45 178.14 3knj h GLU 139 N 0.07 -0.39 -1.59 1.90 5.08 -1.09 0.67 114.58 119.22 3knj h GLU 139 Ca 0.32 0.03 0.47 0.00 -1.00 0.00 0.00 59.36 59.17 3knj h GLU 139 Cb 0.52 0.09 -0.07 0.00 0.50 0.00 0.00 28.75 29.78 3knj h GLU 139 CO -0.58 -0.07 1.13 -0.44 -1.00 0.00 0.00 179.01 178.05 3knj h ASP 140 N -0.96 0.04 0.08 1.42 5.19 -1.07 0.25 116.42 121.36 3knj h ASP 140 Ca -0.04 0.02 -0.00 0.00 -0.62 0.00 0.00 57.03 56.38 3knj h ASP 140 Cb 0.50 0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.02 3knj h ASP 140 CO 0.07 -0.02 -0.04 0.58 -3.12 0.00 0.00 179.24 176.71 3knj h VAL 141 N 0.02 0.00 -0.77 -1.35 2.07 -1.01 -3.31 116.25 111.90 3knj h VAL 141 Ca 0.78 -0.55 0.07 0.00 0.82 0.00 0.00 66.70 67.82 3knj h VAL 141 Cb 3.03 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 32.71 3knj h VAL 141 CO -0.06 0.00 -0.45 1.21 0.02 0.00 0.00 177.57 178.28 3knj n GLU 142 N -3.80 -0.34 -0.35 1.57 4.07 0.23 -0.25 120.64 121.77 3knj n GLU 142 Ca -0.01 1.35 0.29 0.00 -0.06 0.00 0.00 57.16 58.72 3knj n GLU 142 Cb 0.04 -1.98 0.55 0.00 -0.06 0.00 0.00 31.44 29.99 3knj n GLU 142 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 3knj h ARG 143 N 0.00 0.16 -0.59 5.31 3.08 -0.84 -0.48 114.38 121.01 3knj h ARG 143 Ca 0.12 -0.01 0.07 0.00 0.07 0.00 0.00 59.98 60.23 3knj h ARG 143 Cb 0.32 -0.04 -0.10 0.00 0.08 0.00 0.00 29.97 30.23 3knj h ARG 143 CO -0.72 0.10 -0.55 0.52 -1.07 0.00 0.00 179.97 178.25 3knj h MET 144 N 0.16 -0.26 -7.16 0.04 2.86 -0.71 -2.97 114.93 106.89 3knj h MET 144 Ca 0.79 0.02 -0.54 0.00 -2.06 0.00 0.00 59.70 57.91 3knj h MET 144 Cb 2.05 0.06 0.18 0.00 0.06 0.00 0.00 31.60 33.94 3knj h MET 144 CO -0.63 -0.17 0.39 0.00 1.06 0.00 0.00 176.91 177.55 3knj n ALA 145 N -3.14 0.35 0.00 6.32 0.00 -0.19 -1.27 120.51 122.58 3knj n ALA 145 Ca -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 53.44 53.21 3knj n ALA 145 Cb 0.32 -2.27 0.00 0.00 0.00 0.00 0.00 19.45 17.50 3knj n ALA 145 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3knj n GLU 146 N -2.81 0.00 0.06 0.00 -0.58 -1.26 -4.55 120.64 111.50 3knj n GLU 146 Ca 0.14 0.00 -0.13 0.00 -0.42 0.00 0.00 57.16 56.75 3knj n GLU 146 Cb 0.50 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.28 3knj n GLU 146 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3knj h ALA 147 N 0.00 -0.13 -0.45 0.62 0.00 -1.05 -2.67 119.26 115.57 3knj h ALA 147 Ca 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.76 3knj h ALA 147 Cb 0.00 0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3knj h ALA 147 CO 0.00 -0.43 0.00 0.09 0.00 0.00 0.00 179.25 178.91 3knj n ASN 148 N -5.01 2.86 -0.40 0.00 4.13 -0.40 -4.36 115.26 112.09 3knj n ASN 148 Ca -0.08 -2.13 0.34 0.00 1.68 0.00 0.00 54.58 54.39 3knj n ASN 148 Cb 0.19 -0.38 0.66 0.00 -1.54 0.00 0.00 39.78 38.71 3knj n ASN 148 CO 0.00 0.00 0.00 -0.09 0.28 0.00 0.00 177.26 177.45 3knj h ARG 149 N 2.73 0.13 -0.21 3.52 2.43 -1.70 -0.63 114.38 120.65 3knj h ARG 149 Ca 0.00 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.18 3knj h ARG 149 Cb 0.81 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 30.31 3knj h ARG 149 CO 0.07 0.09 -0.12 0.00 -1.51 0.00 0.00 179.97 178.49 3knj n ALA 150 N -2.64 -0.13 -0.90 2.80 0.00 -1.26 -0.80 120.51 117.57 3knj n ALA 150 Ca 0.31 0.18 -0.16 0.00 0.00 0.00 0.00 53.44 53.76 3knj n ALA 150 Cb 1.28 0.26 -0.11 0.00 0.00 0.00 0.00 19.45 20.88 3knj n ALA 150 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3knj n TYR 151 N -3.38 0.58 0.02 0.00 4.02 -0.24 -4.47 117.16 113.69 3knj n TYR 151 Ca 0.00 -1.65 -0.10 0.00 -0.01 0.00 0.00 57.90 56.14 3knj n TYR 151 Cb 0.05 -1.62 -0.07 0.00 -0.02 0.00 0.00 39.34 37.68 3knj n TYR 151 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3knj h ALA 152 N 4.09 -0.15 -1.58 -0.72 0.00 -1.15 -3.33 119.26 116.42 3knj h ALA 152 Ca 0.32 -0.24 0.50 0.00 0.00 0.00 0.00 54.91 55.49 3knj h ALA 152 Cb 0.96 0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.70 3knj h ALA 152 CO 0.68 -0.21 1.08 1.12 0.00 0.00 0.00 179.25 181.91 3knj h HIS 153 N -0.91 0.31 0.00 0.00 2.07 -1.85 -3.02 115.15 111.75 3knj h HIS 153 Ca -0.02 0.01 -0.38 0.00 -2.85 0.00 0.00 60.37 57.14 3knj h HIS 153 Cb 0.53 -0.07 0.02 0.00 2.57 0.00 0.00 27.41 30.45 3knj h HIS 153 CO 0.10 -0.16 2.59 0.66 -3.07 0.00 0.00 177.93 178.06 3knj n TYR 154 N -4.42 1.36 1.90 6.12 0.53 -1.25 -4.65 117.16 116.74 3knj n TYR 154 Ca 0.41 -1.94 0.13 0.00 -1.02 0.00 0.00 57.90 55.47 3knj n TYR 154 Cb 1.69 -1.66 0.70 0.00 -1.03 0.00 0.00 39.34 39.05 3knj n TYR 154 CO 0.00 0.00 0.00 -2.13 -1.02 0.00 0.00 176.86 173.71 3knj n ARG 155 N 4.27 1.11 0.00 -0.72 0.63 -1.14 -4.86 116.66 115.95 3knj n ARG 155 Ca 0.44 -0.17 0.00 0.00 -0.92 0.00 0.00 57.85 57.20 3knj n ARG 155 Cb 0.13 -1.40 0.00 0.00 0.45 0.00 0.00 32.46 31.64 3knj n ARG 155 CO 0.00 0.00 0.00 -2.67 -2.51 0.00 0.00 177.63 172.45