#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ckg s VAL 2 N 0.00 5.01 0.62 3.15 1.01 -1.26 -0.84 120.40 128.10 1ckg s VAL 2 Ca 0.00 -0.61 -0.13 0.00 0.00 0.00 0.00 61.98 61.24 1ckg s VAL 2 Cb 0.00 -3.73 -0.03 0.00 0.00 0.00 0.00 36.38 32.62 1ckg s VAL 2 CO 0.00 -0.20 1.04 -0.36 0.00 0.00 0.00 175.10 175.58 1ckg s PHE 3 N 1.65 3.26 0.32 5.22 0.40 -0.57 -4.99 117.98 123.27 1ckg s PHE 3 Ca 0.04 1.42 -0.06 0.00 -0.60 0.00 0.00 56.93 57.73 1ckg s PHE 3 Cb -0.19 -2.86 -0.05 0.00 0.51 0.00 0.00 43.02 40.43 1ckg s PHE 3 CO 0.09 -0.93 0.60 -1.83 0.70 0.00 0.00 175.22 173.85 1ckg s GLU 4 N -4.69 3.65 0.04 0.44 4.04 -1.26 -4.88 118.70 116.04 1ckg s GLU 4 Ca 0.59 0.09 -0.08 0.00 0.04 0.00 0.00 54.97 55.61 1ckg s GLU 4 Cb -0.13 -2.59 -0.02 0.00 0.02 0.00 0.00 34.13 31.41 1ckg s GLU 4 CO 0.47 0.15 1.11 -2.13 -1.84 0.00 0.00 175.26 173.01 1ckg n ARG 5 N -1.07 -0.12 0.21 -4.83 0.63 -1.26 -2.29 116.66 107.94 1ckg n ARG 5 Ca -0.01 1.10 0.05 0.00 -0.92 0.00 0.00 57.85 58.07 1ckg n ARG 5 Cb 0.54 -1.64 0.47 0.00 0.45 0.00 0.00 32.46 32.28 1ckg n ARG 5 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1ckg h GLU 7 N 0.01 0.85 -0.24 0.00 4.81 -1.84 -1.02 114.58 117.14 1ckg h GLU 7 Ca -0.00 -0.16 -0.08 0.00 -0.13 0.00 0.00 59.36 58.99 1ckg h GLU 7 Cb 0.39 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 29.63 1ckg h GLU 7 CO 0.03 0.74 -0.18 1.25 -0.73 0.00 0.00 179.01 180.12 1ckg h LEU 8 N 0.78 0.57 -0.70 1.64 5.85 -1.14 -2.26 115.31 120.05 1ckg h LEU 8 Ca 0.19 -0.45 0.13 0.00 0.84 0.00 0.00 57.88 58.59 1ckg h LEU 8 Cb 0.22 -0.16 -0.09 0.00 0.37 0.00 0.00 40.66 41.00 1ckg h LEU 8 CO -0.01 0.90 0.26 0.00 -0.34 0.00 0.00 178.44 179.25 1ckg h ALA 9 N 0.69 0.95 -0.05 1.25 0.00 -1.14 0.17 119.26 121.14 1ckg h ALA 9 Ca 0.05 0.11 -0.13 0.00 0.00 0.00 0.00 54.91 54.94 1ckg h ALA 9 Cb 0.71 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1ckg h ALA 9 CO 0.05 -0.21 -0.54 0.00 0.00 0.00 0.00 179.25 178.55 1ckg h ARG 10 N 0.42 0.14 -0.11 0.00 3.08 -1.18 -2.11 114.38 114.62 1ckg h ARG 10 Ca 0.38 -0.08 -0.11 0.00 0.07 0.00 0.00 59.98 60.24 1ckg h ARG 10 Cb 0.54 0.01 0.00 0.00 0.08 0.00 0.00 29.97 30.60 1ckg h ARG 10 CO -0.38 0.65 -0.35 1.15 -1.07 0.00 0.00 179.97 179.97 1ckg h THR 11 N 0.11 1.39 -0.94 2.04 2.02 -0.27 -2.06 112.91 115.19 1ckg h THR 11 Ca -0.00 -1.68 0.04 0.00 0.77 0.00 0.00 66.41 65.54 1ckg h THR 11 Cb 0.99 2.16 -0.06 0.00 -1.74 0.00 0.00 68.15 69.51 1ckg h THR 11 CO 0.08 0.49 0.61 -0.07 0.37 0.00 0.00 175.52 177.00 1ckg h LEU 12 N -0.00 1.02 -0.30 2.58 3.38 -0.79 -0.74 115.31 120.45 1ckg h LEU 12 Ca -0.01 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.95 1ckg h LEU 12 Cb 0.97 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.48 1ckg h LEU 12 CO 0.07 0.69 0.19 0.50 0.09 0.00 0.00 178.44 179.99 1ckg h LYS 13 N 1.18 0.41 0.00 1.13 3.64 -1.31 -1.26 116.57 120.36 1ckg h LYS 13 Ca 0.37 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.72 1ckg h LYS 13 Cb 0.01 -0.09 0.00 0.00 -0.41 0.00 0.00 32.23 31.74 1ckg h LYS 13 CO -0.12 0.30 0.00 0.07 -2.27 0.00 0.00 179.45 177.43 1ckg h ARG 14 N 0.40 0.00 -0.42 1.90 0.11 -0.66 -1.24 114.38 114.47 1ckg h ARG 14 Ca 0.11 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.19 1ckg h ARG 14 Cb -0.01 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.07 1ckg h ARG 14 CO -0.02 0.00 0.00 1.28 0.10 0.00 0.00 179.97 181.33 1ckg n LEU 15 N -2.76 2.25 -2.42 0.08 4.77 -0.35 -4.93 117.00 113.64 1ckg n LEU 15 Ca 0.02 -1.13 -0.13 0.00 -0.03 0.00 0.00 56.01 54.74 1ckg n LEU 15 Cb 0.30 -0.28 0.05 0.00 -2.33 0.00 0.00 43.42 41.16 1ckg n LEU 15 CO 0.25 0.56 0.13 0.61 -1.33 0.00 0.00 177.39 177.61 1ckg n GLY 16 N 1.16 0.01 0.07 -0.72 0.00 -0.47 -4.95 105.19 100.30 1ckg n GLY 16 Ca 0.14 -0.11 0.08 0.00 0.00 0.00 0.00 46.02 46.13 1ckg n GLY 16 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 1ckg n MET 17 N -3.16 0.64 -2.27 1.61 2.81 -0.51 -4.59 117.12 111.64 1ckg n MET 17 Ca -0.05 -0.01 -0.42 0.00 -1.81 0.00 0.00 57.70 55.41 1ckg n MET 17 Cb 0.56 -1.67 -0.03 0.00 -0.71 0.00 0.00 33.22 31.36 1ckg n MET 17 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1ckg s ASP 18 N -5.06 6.89 0.00 7.83 2.15 -1.26 -2.73 116.67 124.48 1ckg s ASP 18 Ca -0.05 2.05 0.00 0.00 0.43 0.00 0.00 52.55 54.98 1ckg s ASP 18 Cb 0.11 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 40.17 1ckg s ASP 18 CO 0.85 -0.69 0.00 0.61 -0.17 0.00 0.00 175.17 175.76 1ckg n GLY 19 N 3.59 1.93 3.66 2.66 0.00 -0.18 -4.91 105.19 111.95 1ckg n GLY 19 Ca 0.13 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 1ckg n GLY 19 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1ckg s TYR 20 N -3.43 1.67 -1.68 1.61 5.04 -1.11 -1.47 117.35 117.98 1ckg s TYR 20 Ca 0.00 -0.09 0.00 0.00 -2.44 0.00 0.00 57.07 54.54 1ckg s TYR 20 Cb 0.00 -4.06 0.00 0.00 0.35 0.00 0.00 41.96 38.25 1ckg s TYR 20 CO 0.00 -4.60 0.00 0.54 -1.34 0.00 0.00 175.55 170.15 1ckg n ARG 21 N 7.32 -1.12 -0.41 4.97 3.00 -1.26 -1.55 116.66 127.61 1ckg n ARG 21 Ca 0.18 1.05 0.00 0.00 -0.01 0.00 0.00 57.85 59.07 1ckg n ARG 21 Cb 0.42 -5.23 0.00 0.00 0.00 0.00 0.00 32.46 27.65 1ckg n ARG 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1ckg n GLY 22 N -1.02 1.15 3.58 -0.13 0.00 -0.54 -5.01 105.19 103.22 1ckg n GLY 22 Ca -0.16 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.44 1ckg n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1ckg s ILE 23 N -3.02 4.84 0.73 -0.61 1.01 -0.60 -4.84 121.20 118.70 1ckg s ILE 23 Ca 0.00 0.73 -0.13 0.00 0.00 0.00 0.00 60.65 61.24 1ckg s ILE 23 Cb 0.00 -4.12 0.04 0.00 0.01 0.00 0.00 42.46 38.39 1ckg s ILE 23 CO 0.00 -0.34 1.12 -0.94 0.00 0.00 0.00 174.94 174.79 1ckg s SER 24 N 1.79 4.60 0.25 3.58 1.04 -1.26 -1.01 113.70 122.69 1ckg s SER 24 Ca 0.27 2.01 -0.03 0.00 0.48 0.00 0.00 55.95 58.68 1ckg s SER 24 Cb -0.14 -2.55 0.45 0.00 0.10 0.00 0.00 66.02 63.88 1ckg s SER 24 CO 0.15 -1.98 1.81 0.25 0.98 0.00 0.00 173.24 174.45 1ckg h LEU 25 N -0.54 0.69 -1.43 2.42 5.85 -1.91 -1.38 115.31 119.01 1ckg h LEU 25 Ca -0.46 0.06 0.05 0.00 0.84 0.00 0.00 57.88 58.37 1ckg h LEU 25 Cb 1.25 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 42.17 1ckg h LEU 25 CO 0.51 0.37 0.43 0.00 -0.34 0.00 0.00 178.44 179.42 1ckg h ALA 26 N 1.49 1.70 -0.07 1.25 0.00 -1.91 0.33 119.26 122.05 1ckg h ALA 26 Ca 0.43 -0.03 -0.20 0.00 0.00 0.00 0.00 54.91 55.11 1ckg h ALA 26 Cb 0.44 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 1ckg h ALA 26 CO -0.27 0.21 -0.78 -0.91 0.00 0.00 0.00 179.25 177.50 1ckg h ASN 27 N 0.72 0.57 -0.67 0.00 2.35 -1.59 -1.75 115.58 115.21 1ckg h ASN 27 Ca 0.27 -0.39 -0.08 0.00 -0.55 0.00 0.00 56.30 55.55 1ckg h ASN 27 Cb 0.17 -0.17 -0.03 0.00 0.05 0.00 0.00 38.32 38.34 1ckg h ASN 27 CO -0.08 1.15 0.09 -0.50 -1.65 0.00 0.00 177.43 176.44 1ckg h TRP 28 N 0.31 1.19 -0.71 1.19 4.06 -0.88 -1.47 115.95 119.65 1ckg h TRP 28 Ca -0.04 -0.17 -0.07 0.00 2.06 0.00 0.00 58.89 60.66 1ckg h TRP 28 Cb 1.38 -0.32 -0.03 0.00 -1.00 0.00 0.00 29.16 29.19 1ckg h TRP 28 CO 0.05 1.00 0.16 0.52 -3.56 0.00 0.00 178.44 176.61 1ckg h MET 29 N 1.04 1.14 -0.30 0.49 2.86 -0.88 -1.09 114.93 118.18 1ckg h MET 29 Ca 0.20 -0.28 -0.10 0.00 -2.06 0.00 0.00 59.70 57.46 1ckg h MET 29 Cb 0.47 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.97 1ckg h MET 29 CO 0.02 1.01 -0.23 0.00 1.06 0.00 0.00 176.91 178.77 1ckg h LEU 31 N 0.50 -0.07 -0.14 0.00 5.85 -0.81 -2.35 115.31 118.28 1ckg h LEU 31 Ca 0.07 -0.19 0.05 0.00 0.84 0.00 0.00 57.88 58.65 1ckg h LEU 31 Cb 0.67 0.02 -0.05 0.00 0.37 0.00 0.00 40.66 41.67 1ckg h LEU 31 CO 0.05 0.15 -0.17 0.00 -0.34 0.00 0.00 178.44 178.12 1ckg h ALA 32 N 0.63 -0.09 -0.30 1.25 0.00 -1.04 -0.89 119.26 118.82 1ckg h ALA 32 Ca -0.01 0.05 0.04 0.00 0.00 0.00 0.00 54.91 54.99 1ckg h ALA 32 Cb 0.26 0.35 -0.06 0.00 0.00 0.00 0.00 17.79 18.34 1ckg h ALA 32 CO 0.01 -0.62 -0.42 -0.22 0.00 0.00 0.00 179.25 178.00 1ckg h LYS 33 N -0.21 -0.30 0.00 0.00 1.63 -1.06 -1.16 116.57 115.48 1ckg h LYS 33 Ca 0.10 0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.92 1ckg h LYS 33 Cb 0.36 0.07 0.00 0.00 -0.60 0.00 0.00 32.23 32.06 1ckg h LYS 33 CO -0.27 -0.20 0.00 0.91 -3.45 0.00 0.00 179.45 176.44 1ckg n TRP 34 N -4.72 0.35 -0.02 1.91 7.02 -0.89 -1.07 117.44 120.03 1ckg n TRP 34 Ca -0.03 0.11 -0.20 0.00 -1.02 0.00 0.00 57.50 56.36 1ckg n TRP 34 Cb 0.26 -0.68 -0.14 0.00 -2.42 0.00 0.00 31.31 28.34 1ckg n TRP 34 CO 0.00 0.00 0.00 0.39 -2.02 0.00 0.00 177.69 176.06 1ckg n GLU 35 N -1.79 0.73 0.00 -0.99 -0.58 -0.35 -4.75 120.64 112.90 1ckg n GLU 35 Ca 0.06 0.24 0.00 0.00 -0.42 0.00 0.00 57.16 57.04 1ckg n GLU 35 Cb 0.34 -1.69 0.00 0.00 -0.57 0.00 0.00 31.44 29.53 1ckg n GLU 35 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 1ckg n SER 36 N -3.40 0.20 -1.84 1.62 3.41 -0.47 -4.87 113.62 108.26 1ckg n SER 36 Ca -0.33 -0.98 -0.19 0.00 -0.26 0.00 0.00 58.87 57.11 1ckg n SER 36 Cb 1.04 0.00 -0.04 0.00 -0.26 0.00 0.00 64.21 64.96 1ckg n SER 36 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ckg n GLY 37 N 0.00 0.60 2.27 5.00 0.00 -0.23 -1.91 105.19 110.92 1ckg n GLY 37 Ca 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 46.02 45.82 1ckg n GLY 37 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1ckg n TYR 38 N -3.31 -0.14 -3.61 1.61 4.01 -1.24 -4.84 117.16 109.64 1ckg n TYR 38 Ca -0.21 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.15 1ckg n TYR 38 Cb 0.65 -2.12 -0.11 0.00 -0.31 0.00 0.00 39.34 37.45 1ckg n TYR 38 CO 0.00 0.00 0.00 1.21 -0.46 0.00 0.00 176.86 177.61 1ckg s ASN 39 N -2.79 5.98 0.45 7.72 3.84 -0.80 -1.51 114.94 127.83 1ckg s ASN 39 Ca 0.00 -0.00 0.30 0.00 0.21 0.00 0.00 52.86 53.37 1ckg s ASN 39 Cb 0.00 -2.11 1.20 0.00 -0.55 0.00 0.00 41.25 39.79 1ckg s ASN 39 CO 0.00 -0.03 1.88 0.71 -2.79 0.00 0.00 177.10 176.87 1ckg h THR 40 N 5.33 0.00 -0.01 -5.21 1.35 -1.31 -3.04 112.91 110.02 1ckg h THR 40 Ca -0.36 -0.44 0.00 0.00 -0.55 0.00 0.00 66.41 65.07 1ckg h THR 40 Cb 1.19 1.35 0.00 0.00 -1.73 0.00 0.00 68.15 68.96 1ckg h THR 40 CO 0.57 0.00 -0.36 0.54 -0.25 0.00 0.00 175.52 176.01 1ckg n ARG 41 N -2.80 0.77 -1.72 4.72 5.12 -1.26 -4.11 116.66 117.38 1ckg n ARG 41 Ca 0.01 -0.51 -0.42 0.00 -1.93 0.00 0.00 57.85 55.00 1ckg n ARG 41 Cb 0.29 -1.49 -0.01 0.00 -1.16 0.00 0.00 32.46 30.09 1ckg n ARG 41 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1ckg n ALA 42 N -0.67 1.81 -2.90 7.54 0.00 -1.15 -4.74 120.51 120.40 1ckg n ALA 42 Ca 0.10 0.37 -0.11 0.00 0.00 0.00 0.00 53.44 53.79 1ckg n ALA 42 Cb 0.37 -2.34 -0.12 0.00 0.00 0.00 0.00 19.45 17.35 1ckg n ALA 42 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1ckg s THR 43 N -0.74 0.24 -0.10 0.00 -4.23 -1.26 -0.34 115.64 109.21 1ckg s THR 43 Ca 0.58 -0.70 -0.02 0.00 -1.18 0.00 0.00 61.69 60.37 1ckg s THR 43 Cb -0.54 -0.32 0.04 0.00 1.34 0.00 0.00 72.50 73.02 1ckg s THR 43 CO 0.58 -0.30 0.01 0.21 -0.54 0.00 0.00 174.62 174.59 1ckg s ASN 44 N -1.06 1.92 -0.04 3.99 2.47 -0.31 -4.95 114.94 116.96 1ckg s ASN 44 Ca -0.09 -0.27 -0.19 0.00 0.42 0.00 0.00 52.86 52.73 1ckg s ASN 44 Cb -0.07 -0.46 -0.05 0.00 -1.45 0.00 0.00 41.25 39.21 1ckg s ASN 44 CO -0.00 -0.23 0.52 -0.47 -3.72 0.00 0.00 177.10 173.20 1ckg s TYR 45 N 1.96 3.63 -0.30 0.43 5.04 -1.26 -0.28 117.35 126.56 1ckg s TYR 45 Ca 0.04 1.06 -0.03 0.00 -2.44 0.00 0.00 57.07 55.69 1ckg s TYR 45 Cb -0.13 -2.53 0.04 0.00 0.35 0.00 0.00 41.96 39.68 1ckg s TYR 45 CO -0.06 0.34 0.02 -0.80 -1.34 0.00 0.00 175.55 173.71 1ckg s ASN 46 N -0.06 4.93 0.38 4.32 0.01 -0.39 -4.99 114.94 119.14 1ckg s ASN 46 Ca 0.28 -1.14 0.08 0.00 -0.71 0.00 0.00 52.86 51.37 1ckg s ASN 46 Cb -0.17 -1.76 0.74 0.00 0.41 0.00 0.00 41.25 40.48 1ckg s ASN 46 CO 0.14 -0.25 1.92 0.00 -1.51 0.00 0.00 177.10 177.39 1ckg h ALA 47 N 8.07 1.49 -0.45 0.60 0.00 -1.95 0.20 119.26 127.21 1ckg h ALA 47 Ca -0.24 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1ckg h ALA 47 Cb 1.08 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1ckg h ALA 47 CO 0.56 0.37 0.00 0.41 0.00 0.00 0.00 179.25 180.59 1ckg n GLY 48 N -0.92 -2.75 0.04 0.00 0.00 -1.26 -3.32 105.19 96.99 1ckg n GLY 48 Ca 0.00 0.20 0.13 0.00 0.00 0.00 0.00 46.02 46.35 1ckg n GLY 48 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1ckg n ASP 49 N -2.07 0.39 -2.44 1.61 5.68 -1.25 -4.94 116.55 113.53 1ckg n ASP 49 Ca 0.00 -0.15 -0.17 0.00 -0.50 0.00 0.00 54.79 53.97 1ckg n ASP 49 Cb 0.00 -0.05 0.04 0.00 -1.14 0.00 0.00 41.12 39.97 1ckg n ASP 49 CO 0.00 0.00 0.00 -1.14 -1.33 0.00 0.00 177.20 174.73 1ckg n ARG 50 N -1.31 -4.37 -3.75 0.11 0.63 0.68 -5.02 116.66 103.62 1ckg n ARG 50 Ca 0.08 0.65 -0.22 0.00 -0.92 0.00 0.00 57.85 57.44 1ckg n ARG 50 Cb 0.32 -5.01 -0.05 0.00 0.45 0.00 0.00 32.46 28.18 1ckg n ARG 50 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 1ckg s SER 51 N -2.94 4.84 -0.02 6.15 1.04 -1.12 -4.91 113.70 116.75 1ckg s SER 51 Ca 0.29 -0.86 0.03 0.00 0.48 0.00 0.00 55.95 55.90 1ckg s SER 51 Cb -0.13 -0.54 -0.00 0.00 0.10 0.00 0.00 66.02 65.45 1ckg s SER 51 CO 0.36 -0.62 -0.11 -0.69 0.98 0.00 0.00 173.24 173.16 1ckg s VAL 52 N -2.52 0.90 -0.11 5.02 1.01 -1.26 -1.26 120.40 122.18 1ckg s VAL 52 Ca 0.46 -0.46 -0.15 0.00 0.00 0.00 0.00 61.98 61.82 1ckg s VAL 52 Cb -0.01 -0.77 -0.05 0.00 0.00 0.00 0.00 36.38 35.56 1ckg s VAL 52 CO 0.26 0.26 0.37 -1.81 0.00 0.00 0.00 175.10 174.18 1ckg s ASP 53 N -0.11 6.59 -0.06 3.32 1.01 0.61 -0.52 116.67 127.51 1ckg s ASP 53 Ca 0.02 0.70 0.05 0.00 0.71 0.00 0.00 52.55 54.02 1ckg s ASP 53 Cb -0.06 -2.22 -0.02 0.00 1.01 0.00 0.00 42.92 41.63 1ckg s ASP 53 CO -0.00 0.13 -0.20 -0.31 0.21 0.00 0.00 175.17 174.99 1ckg s TYR 54 N 0.15 2.55 0.00 4.23 1.51 0.23 -1.16 117.35 124.85 1ckg s TYR 54 Ca 0.21 -0.49 0.00 0.00 -1.01 0.00 0.00 57.07 55.78 1ckg s TYR 54 Cb -0.14 -1.62 0.00 0.00 -0.11 0.00 0.00 41.96 40.08 1ckg s TYR 54 CO 0.08 -0.06 0.00 0.41 -1.11 0.00 0.00 175.55 174.87 1ckg n GLY 55 N 2.74 -1.04 0.35 0.71 0.00 0.54 -2.00 105.19 106.48 1ckg n GLY 55 Ca -0.17 -1.14 0.22 0.00 0.00 0.00 0.00 46.02 44.93 1ckg n GLY 55 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1ckg h ILE 56 N 0.00 0.38 -0.05 -0.61 1.08 -1.73 -0.91 117.51 115.67 1ckg h ILE 56 Ca 0.00 -0.14 0.00 0.00 -0.39 0.00 0.00 64.86 64.33 1ckg h ILE 56 Cb 0.00 -0.06 0.00 0.00 -3.07 0.00 0.00 36.82 33.69 1ckg h ILE 56 CO 0.00 0.07 0.00 0.49 -0.69 0.00 0.00 178.15 178.02 1ckg n PHE 57 N -4.96 0.04 -3.52 1.37 3.72 -1.26 -4.18 117.46 108.67 1ckg n PHE 57 Ca 0.30 -0.03 -0.21 0.00 -0.05 0.00 0.00 57.45 57.46 1ckg n PHE 57 Cb 0.92 -0.00 0.03 0.00 -0.94 0.00 0.00 39.48 39.48 1ckg n PHE 57 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1ckg n GLN 58 N 1.03 -1.38 -2.98 -1.08 1.13 -0.35 -4.93 117.38 108.82 1ckg n GLN 58 Ca 0.11 0.80 -0.40 0.00 -1.94 0.00 0.00 57.00 55.57 1ckg n GLN 58 Cb 0.46 -4.31 -0.04 0.00 0.11 0.00 0.00 30.24 26.46 1ckg n GLN 58 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1ckg s ILE 59 N -3.25 4.97 0.32 5.09 1.01 -0.85 -4.50 121.20 124.00 1ckg s ILE 59 Ca 0.27 1.51 -0.28 0.00 0.00 0.00 0.00 60.65 62.15 1ckg s ILE 59 Cb -0.09 -4.08 -0.09 0.00 0.01 0.00 0.00 42.46 38.21 1ckg s ILE 59 CO 0.83 0.14 1.12 0.21 0.00 0.00 0.00 174.94 177.25 1ckg s ASN 60 N 1.00 7.02 0.00 3.58 3.84 -1.26 -0.60 114.94 128.52 1ckg s ASN 60 Ca 0.37 2.28 0.27 0.00 0.21 0.00 0.00 52.86 56.00 1ckg s ASN 60 Cb -0.17 -2.62 1.47 0.00 -0.55 0.00 0.00 41.25 39.37 1ckg s ASN 60 CO 0.15 -0.32 1.96 -1.54 -2.79 0.00 0.00 177.10 174.56 1ckg n SER 61 N 0.78 0.00 -0.03 -4.21 3.41 0.32 -3.03 113.62 110.86 1ckg n SER 61 Ca 0.01 -0.35 -0.13 0.00 -0.26 0.00 0.00 58.87 58.14 1ckg n SER 61 Cb 0.45 -0.19 -0.09 0.00 -0.26 0.00 0.00 64.21 64.12 1ckg n SER 61 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1ckg h ARG 62 N 0.00 0.15 0.00 4.33 9.65 -1.85 -3.42 114.38 123.24 1ckg h ARG 62 Ca 0.00 -0.08 -0.01 0.00 -1.10 0.00 0.00 59.98 58.80 1ckg h ARG 62 Cb 0.17 0.00 -0.00 0.00 -1.39 0.00 0.00 29.97 28.75 1ckg h ARG 62 CO 0.00 0.59 -1.03 0.98 2.80 0.00 0.00 179.97 183.31 1ckg n TYR 63 N -4.73 0.00 -0.07 2.20 9.36 -1.26 -2.78 117.16 119.88 1ckg n TYR 63 Ca -0.07 0.00 -0.19 0.00 3.32 0.00 0.00 57.90 60.96 1ckg n TYR 63 Cb 0.29 -0.02 -0.12 0.00 -0.63 0.00 0.00 39.34 38.86 1ckg n TYR 63 CO 0.00 0.00 0.00 -1.49 0.22 0.00 0.00 176.86 175.59 1ckg h TRP 64 N 0.00 0.08 -2.65 2.98 4.06 -1.60 -1.01 115.95 117.81 1ckg h TRP 64 Ca -0.01 -0.06 -0.50 0.00 2.06 0.00 0.00 58.89 60.39 1ckg h TRP 64 Cb 0.71 -0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 28.73 1ckg h TRP 64 CO 0.00 1.33 -0.63 0.00 -3.56 0.00 0.00 178.44 175.58 1ckg s ASN 66 N -3.50 4.48 -0.01 0.00 2.47 -0.39 -4.63 114.94 113.36 1ckg s ASN 66 Ca 0.34 -0.21 0.03 0.00 0.42 0.00 0.00 52.86 53.44 1ckg s ASN 66 Cb 0.07 -1.72 0.08 0.00 -1.45 0.00 0.00 41.25 38.24 1ckg s ASN 66 CO 0.15 0.16 1.06 -0.90 -3.72 0.00 0.00 177.10 173.85 1ckg n ASP 67 N 3.57 2.22 0.00 -4.21 5.68 -1.26 0.85 116.55 123.39 1ckg n ASP 67 Ca -0.18 -2.10 0.00 0.00 -0.50 0.00 0.00 54.79 52.02 1ckg n ASP 67 Cb 0.52 -0.08 0.00 0.00 -1.14 0.00 0.00 41.12 40.43 1ckg n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1ckg n GLY 68 N -0.39 0.68 1.47 6.12 0.00 -1.26 -4.74 105.19 107.07 1ckg n GLY 68 Ca 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.05 1ckg n GLY 68 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1ckg n LYS 69 N -2.00 1.39 -3.70 1.61 2.85 -1.26 -4.94 118.16 112.10 1ckg n LYS 69 Ca 0.00 -3.03 -0.30 0.00 -1.05 0.00 0.00 58.31 53.93 1ckg n LYS 69 Cb 0.00 -1.17 -0.14 0.00 -0.65 0.00 0.00 35.03 33.07 1ckg n LYS 69 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1ckg s THR 70 N -2.44 0.98 0.56 0.58 2.01 -1.26 -5.04 115.64 111.03 1ckg s THR 70 Ca 0.37 -1.78 -0.20 0.00 0.31 0.00 0.00 61.69 60.38 1ckg s THR 70 Cb 0.38 -1.72 -0.05 0.00 0.01 0.00 0.00 72.50 71.11 1ckg s THR 70 CO -0.08 -0.77 1.14 -2.65 -0.69 0.00 0.00 174.62 171.57 1ckg n PRO 71 N 4.38 1.25 -0.94 4.92 -0.02 -1.26 -2.17 135.00 141.15 1ckg n PRO 71 Ca 0.02 0.47 0.00 0.00 -2.02 0.00 0.00 63.50 61.97 1ckg n PRO 71 Cb 0.39 -2.33 0.00 0.00 -0.02 0.00 0.00 33.50 31.54 1ckg n PRO 71 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1ckg n GLY 72 N 1.06 0.63 3.63 -1.23 0.00 -1.26 -4.96 105.19 103.05 1ckg n GLY 72 Ca 0.12 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.68 1ckg n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ckg n ALA 73 N 1.00 0.31 -3.32 4.61 0.00 -0.92 -4.99 120.51 117.20 1ckg n ALA 73 Ca 0.00 0.43 -0.32 0.00 0.00 0.00 0.00 53.44 53.55 1ckg n ALA 73 Cb 0.04 -2.16 -0.17 0.00 0.00 0.00 0.00 19.45 17.16 1ckg n ALA 73 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1ckg s VAL 74 N -0.18 2.11 -0.79 0.00 1.01 -1.12 -5.05 120.40 116.37 1ckg s VAL 74 Ca 0.69 -0.99 0.02 0.00 0.00 0.00 0.00 61.98 61.70 1ckg s VAL 74 Cb -0.73 -1.81 0.26 0.00 0.00 0.00 0.00 36.38 34.10 1ckg s VAL 74 CO 0.51 0.56 0.97 -3.20 0.00 0.00 0.00 175.10 173.94 1ckg n ASN 75 N 3.65 4.60 0.18 3.32 5.15 -1.25 -3.65 115.26 127.27 1ckg n ASN 75 Ca -0.19 -3.41 0.17 0.00 -0.60 0.00 0.00 54.58 50.55 1ckg n ASN 75 Cb 0.53 -0.88 0.80 0.00 -0.53 0.00 0.00 39.78 39.70 1ckg n ASN 75 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1ckg h ALA 76 N 4.70 1.89 -0.01 5.20 0.00 -1.14 -0.74 119.26 129.17 1ckg h ALA 76 Ca 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1ckg h ALA 76 Cb 0.66 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.46 1ckg h ALA 76 CO 0.99 -0.33 -0.34 0.00 0.00 0.00 0.00 179.25 179.56 1ckg n HIS 78 N -0.69 -2.53 -3.60 0.00 -0.00 -0.28 -4.95 115.22 103.16 1ckg n HIS 78 Ca 0.11 0.89 -0.06 0.00 -0.00 0.00 0.00 57.72 58.65 1ckg n HIS 78 Cb 0.36 -4.00 -0.04 0.00 -0.00 0.00 0.00 29.99 26.32 1ckg n HIS 78 CO 0.00 0.00 0.00 -0.48 -0.00 0.00 0.00 176.34 175.86 1ckg s LEU 79 N -5.12 -0.20 0.42 2.41 0.05 -1.26 -5.10 118.68 109.87 1ckg s LEU 79 Ca 0.32 0.16 -0.24 0.00 0.05 0.00 0.00 54.13 54.42 1ckg s LEU 79 Cb -0.06 1.50 -0.08 0.00 -2.05 0.00 0.00 46.19 45.51 1ckg s LEU 79 CO 0.76 -0.23 1.12 -0.55 -0.55 0.00 0.00 176.35 176.90 1ckg s SER 80 N -1.43 6.50 0.58 1.48 0.15 -1.26 -1.26 113.70 118.46 1ckg s SER 80 Ca 0.05 2.21 0.31 0.00 0.70 0.00 0.00 55.95 59.22 1ckg s SER 80 Cb -0.01 -2.60 1.77 0.00 -1.71 0.00 0.00 66.02 63.48 1ckg s SER 80 CO -0.04 -0.68 2.21 0.00 1.20 0.00 0.00 173.24 175.93 1ckg h SER 82 N 0.00 0.14 0.71 0.00 4.64 -1.91 -0.31 113.55 116.82 1ckg h SER 82 Ca -0.00 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1ckg h SER 82 Cb 0.11 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.17 1ckg h SER 82 CO 0.00 0.23 0.00 0.00 -0.87 0.00 0.00 176.83 176.20 1ckg h ALA 83 N 1.79 1.00 -0.31 5.18 0.00 -1.77 -1.85 119.26 123.30 1ckg h ALA 83 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.94 1ckg h ALA 83 Cb 0.22 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1ckg h ALA 83 CO 0.01 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.54 1ckg n LEU 84 N -2.86 1.87 -0.27 0.00 4.77 -0.13 -3.59 117.00 116.80 1ckg n LEU 84 Ca 0.00 -0.89 0.03 0.00 -0.03 0.00 0.00 56.01 55.12 1ckg n LEU 84 Cb 0.23 -0.20 0.05 0.00 -2.33 0.00 0.00 43.42 41.16 1ckg n LEU 84 CO 0.23 0.45 0.43 0.18 -1.33 0.00 0.00 177.39 177.35 1ckg n LEU 85 N 0.50 1.87 -4.87 2.23 4.77 -0.70 -3.65 117.00 117.15 1ckg n LEU 85 Ca 0.13 -1.39 -0.30 0.00 -0.03 0.00 0.00 56.01 54.42 1ckg n LEU 85 Cb 0.31 -0.05 0.06 0.00 -2.33 0.00 0.00 43.42 41.42 1ckg n LEU 85 CO 0.10 0.43 0.75 -1.10 -1.33 0.00 0.00 177.39 176.23 1ckg s GLN 86 N -0.68 2.56 0.32 3.23 -1.52 -1.24 -4.24 119.66 118.10 1ckg s GLN 86 Ca 0.09 0.45 0.14 0.00 -1.95 0.00 0.00 55.36 54.08 1ckg s GLN 86 Cb 0.05 -1.99 0.54 0.00 -0.22 0.00 0.00 33.01 31.39 1ckg s GLN 86 CO 0.07 -1.25 1.69 -0.44 -0.25 0.00 0.00 175.29 175.12 1ckg h ASP 87 N -0.81 0.00 -3.55 5.90 3.32 -1.93 -3.41 116.42 115.94 1ckg h ASP 87 Ca -0.46 0.00 -0.62 0.00 0.02 0.00 0.00 57.03 55.98 1ckg h ASP 87 Cb 1.27 0.00 -0.12 0.00 0.22 0.00 0.00 39.33 40.70 1ckg h ASP 87 CO 0.63 0.49 0.32 0.21 -1.72 0.00 0.00 179.24 179.17 1ckg s ASN 88 N -6.73 6.51 -0.09 6.45 2.47 -1.26 -4.94 114.94 117.34 1ckg s ASN 88 Ca -0.01 0.25 0.06 0.00 0.42 0.00 0.00 52.86 53.57 1ckg s ASN 88 Cb 0.13 -2.38 0.32 0.00 -1.45 0.00 0.00 41.25 37.87 1ckg s ASN 88 CO 0.73 -0.72 1.00 2.30 -3.72 0.00 0.00 177.10 176.69 1ckg n ILE 89 N 5.78 1.08 0.08 -5.21 -5.35 -1.26 -4.46 119.36 110.02 1ckg n ILE 89 Ca 0.02 -0.55 -0.13 0.00 -0.27 0.00 0.00 62.75 61.82 1ckg n ILE 89 Cb 0.48 -0.40 -0.07 0.00 -1.74 0.00 0.00 39.64 37.91 1ckg n ILE 89 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1ckg h ALA 90 N 2.81 -0.12 0.00 -1.28 0.00 -1.95 0.32 119.26 119.05 1ckg h ALA 90 Ca 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.79 1ckg h ALA 90 Cb 1.07 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1ckg h ALA 90 CO 0.19 -0.56 -0.42 -0.44 0.00 0.00 0.00 179.25 178.02 1ckg h ASP 91 N -0.13 0.00 -0.44 0.00 3.32 -1.89 -0.90 116.42 116.39 1ckg h ASP 91 Ca -0.01 0.00 -0.13 0.00 0.02 0.00 0.00 57.03 56.91 1ckg h ASP 91 Cb 0.10 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 1ckg h ASP 91 CO 0.02 0.42 -0.22 0.00 -1.72 0.00 0.00 179.24 177.74 1ckg h ALA 92 N 1.58 0.73 -0.10 3.45 0.00 -1.74 -1.11 119.26 122.07 1ckg h ALA 92 Ca -0.00 -0.39 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 1ckg h ALA 92 Cb 0.76 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.38 1ckg h ALA 92 CO 0.05 0.67 0.01 0.28 0.00 0.00 0.00 179.25 180.26 1ckg h VAL 93 N 0.82 1.24 -0.47 0.00 2.07 -0.51 0.50 116.25 119.89 1ckg h VAL 93 Ca 0.11 -0.75 0.03 0.00 0.82 0.00 0.00 66.70 66.91 1ckg h VAL 93 Cb 0.79 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 32.05 1ckg h VAL 93 CO 0.07 0.21 0.25 0.00 0.02 0.00 0.00 177.57 178.12 1ckg h ALA 94 N 0.76 0.60 -0.54 1.67 0.00 -1.13 -0.40 119.26 120.22 1ckg h ALA 94 Ca 0.03 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1ckg h ALA 94 Cb 0.32 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 1ckg h ALA 94 CO 0.00 -0.08 0.03 0.00 0.00 0.00 0.00 179.25 179.21 1ckg h ALA 96 N 1.20 0.77 -0.93 0.00 0.00 -0.24 -1.95 119.26 118.11 1ckg h ALA 96 Ca 0.16 -0.27 0.04 0.00 0.00 0.00 0.00 54.91 54.85 1ckg h ALA 96 Cb 0.45 -0.22 -0.06 0.00 0.00 0.00 0.00 17.79 17.96 1ckg h ALA 96 CO 0.02 0.55 0.60 0.87 0.00 0.00 0.00 179.25 181.29 1ckg h LYS 97 N 0.87 1.12 0.06 0.00 1.57 -0.80 -2.20 116.57 117.19 1ckg h LYS 97 Ca 0.17 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.88 1ckg h LYS 97 Cb 0.46 -0.25 0.00 0.00 0.08 0.00 0.00 32.23 32.51 1ckg h LYS 97 CO 0.02 0.74 -0.03 -0.09 -0.57 0.00 0.00 179.45 179.52 1ckg h ARG 98 N 1.16 -0.08 -0.68 3.15 9.65 -1.01 -3.01 114.38 123.56 1ckg h ARG 98 Ca 0.38 0.01 0.12 0.00 -1.10 0.00 0.00 59.98 59.38 1ckg h ARG 98 Cb 0.04 0.02 -0.09 0.00 -1.39 0.00 0.00 29.97 28.55 1ckg h ARG 98 CO -0.13 0.05 0.25 0.28 2.80 0.00 0.00 179.97 183.22 1ckg h VAL 99 N -0.19 0.70 0.00 0.20 2.07 -0.87 -0.30 116.25 117.85 1ckg h VAL 99 Ca -0.01 -0.14 0.00 0.00 0.82 0.00 0.00 66.70 67.37 1ckg h VAL 99 Cb 0.17 0.25 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 1ckg h VAL 99 CO 0.01 0.07 0.00 1.33 0.02 0.00 0.00 177.57 179.01 1ckg n VAL 100 N -5.02 0.00 0.66 2.57 0.24 -0.87 -2.34 118.33 113.57 1ckg n VAL 100 Ca 0.11 0.00 0.13 0.00 -2.04 0.00 0.00 64.34 62.55 1ckg n VAL 100 Cb 0.35 -0.23 0.41 0.00 -1.47 0.00 0.00 33.84 32.89 1ckg n VAL 100 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1ckg n ARG 101 N -0.70 0.24 -1.36 7.34 1.74 -0.12 -4.37 116.66 119.42 1ckg n ARG 101 Ca 0.09 0.18 -0.32 0.00 -0.77 0.00 0.00 57.85 57.04 1ckg n ARG 101 Cb 0.04 -1.76 0.08 0.00 -1.02 0.00 0.00 32.46 29.80 1ckg n ARG 101 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1ckg s ASP 102 N -4.35 4.55 0.19 0.55 1.01 -0.99 -4.94 116.67 112.70 1ckg s ASP 102 Ca 0.11 1.91 -0.18 0.00 0.71 0.00 0.00 52.55 55.10 1ckg s ASP 102 Cb 0.13 -2.53 0.16 0.00 1.01 0.00 0.00 42.92 41.69 1ckg s ASP 102 CO 0.60 -2.00 1.61 1.55 0.21 0.00 0.00 175.17 177.14 1ckg h PRO 103 N -0.84 -0.10 0.00 8.23 0.13 -1.90 -2.15 132.00 135.37 1ckg h PRO 103 Ca -0.44 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1ckg h PRO 103 Cb 1.24 0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.39 1ckg h PRO 103 CO 0.51 -0.07 0.00 1.04 -0.23 0.00 0.00 178.00 179.26 1ckg n GLN 104 N -5.43 0.13 0.00 0.86 6.02 -1.26 -4.97 117.38 112.73 1ckg n GLN 104 Ca 0.05 0.15 0.00 0.00 -0.01 0.00 0.00 57.00 57.19 1ckg n GLN 104 Cb 0.33 -1.50 0.00 0.00 1.02 0.00 0.00 30.24 30.09 1ckg n GLN 104 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1ckg n GLY 105 N 0.33 3.34 0.15 1.08 0.00 -0.81 -2.45 105.19 106.83 1ckg n GLY 105 Ca 0.06 -0.14 0.13 0.00 0.00 0.00 0.00 46.02 46.08 1ckg n GLY 105 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1ckg h ILE 106 N 0.00 0.00 0.00 -0.61 2.10 -1.91 -3.06 117.51 114.03 1ckg h ILE 106 Ca 0.00 -0.44 0.00 0.00 1.08 0.00 0.00 64.86 65.50 1ckg h ILE 106 Cb 0.00 1.34 0.00 0.00 -1.09 0.00 0.00 36.82 37.07 1ckg h ILE 106 CO 0.00 0.00 0.00 0.54 -1.08 0.00 0.00 178.15 177.61 1ckg n ARG 107 N -2.47 0.25 0.26 2.19 1.74 -1.03 -1.91 116.66 115.70 1ckg n ARG 107 Ca 0.03 0.00 0.16 0.00 -0.77 0.00 0.00 57.85 57.27 1ckg n ARG 107 Cb 0.34 -1.49 0.60 0.00 -1.02 0.00 0.00 32.46 30.90 1ckg n ARG 107 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1ckg h ALA 108 N 2.48 1.00 -2.63 7.54 0.00 -1.74 -3.43 119.26 122.49 1ckg h ALA 108 Ca 0.00 -0.03 -0.63 0.00 0.00 0.00 0.00 54.91 54.25 1ckg h ALA 108 Cb 0.00 -0.01 -0.15 0.00 0.00 0.00 0.00 17.79 17.64 1ckg h ALA 108 CO 0.00 0.04 -0.17 -1.58 0.00 0.00 0.00 179.25 177.55 1ckg s TRP 109 N -3.62 3.23 0.21 0.00 0.51 -0.81 -4.97 118.94 113.49 1ckg s TRP 109 Ca 0.02 0.36 -0.13 0.00 -2.12 0.00 0.00 56.10 54.23 1ckg s TRP 109 Cb 0.09 -2.68 0.24 0.00 -0.81 0.00 0.00 33.47 30.32 1ckg s TRP 109 CO 0.57 -0.32 1.65 0.28 -0.51 0.00 0.00 176.95 178.62 1ckg h VAL 110 N 5.45 0.45 -0.54 4.03 2.07 -1.90 -1.69 116.25 124.11 1ckg h VAL 110 Ca -0.30 -0.02 -0.04 0.00 0.82 0.00 0.00 66.70 67.17 1ckg h VAL 110 Cb 1.15 0.40 -0.03 0.00 -1.52 0.00 0.00 31.29 31.29 1ckg h VAL 110 CO 0.69 0.01 0.19 0.00 0.02 0.00 0.00 177.57 178.47 1ckg h ALA 111 N 1.57 1.31 -0.60 1.67 0.00 -1.94 -0.87 119.26 120.40 1ckg h ALA 111 Ca 0.30 -0.16 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 1ckg h ALA 111 Cb 0.47 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 1ckg h ALA 111 CO -0.57 0.50 0.21 2.35 0.00 0.00 0.00 179.25 181.75 1ckg h TRP 112 N 0.78 0.95 -0.86 0.00 7.01 -1.67 0.38 115.95 122.54 1ckg h TRP 112 Ca 0.18 -0.09 -0.03 0.00 2.11 0.00 0.00 58.89 61.07 1ckg h TRP 112 Cb 0.20 -0.28 -0.04 0.00 -2.10 0.00 0.00 29.16 26.94 1ckg h TRP 112 CO 0.01 0.78 0.42 0.00 -2.79 0.00 0.00 178.44 176.86 1ckg h ARG 113 N 0.85 1.22 0.02 2.65 3.08 -0.86 0.41 114.38 121.76 1ckg h ARG 113 Ca 0.20 -0.17 -0.21 0.00 0.07 0.00 0.00 59.98 59.87 1ckg h ARG 113 Cb 0.25 -0.22 0.02 0.00 0.08 0.00 0.00 29.97 30.10 1ckg h ARG 113 CO -0.01 0.93 -0.82 -0.91 -1.07 0.00 0.00 179.97 178.09 1ckg h ASN 114 N 1.21 0.68 0.00 7.04 2.35 -0.71 -3.37 115.58 122.79 1ckg h ASN 114 Ca 0.30 -0.77 -0.15 0.00 -0.55 0.00 0.00 56.30 55.12 1ckg h ASN 114 Cb 0.10 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.23 1ckg h ASN 114 CO -0.04 1.37 -2.12 0.54 -1.65 0.00 0.00 177.43 175.53 1ckg n ARG 115 N -4.06 0.72 -0.04 0.81 5.12 0.13 -4.84 116.66 114.50 1ckg n ARG 115 Ca -0.11 -0.11 -0.06 0.00 -1.93 0.00 0.00 57.85 55.63 1ckg n ARG 115 Cb 0.78 -1.50 -0.03 0.00 -1.16 0.00 0.00 32.46 30.55 1ckg n ARG 115 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1ckg n GLN 117 N -2.94 1.86 -1.11 0.00 7.27 0.03 -1.75 117.38 120.73 1ckg n GLN 117 Ca -0.14 0.67 -0.04 0.00 0.07 0.00 0.00 57.00 57.56 1ckg n GLN 117 Cb 0.63 -2.35 -0.02 0.00 2.41 0.00 0.00 30.24 30.91 1ckg n GLN 117 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1ckg n ASN 118 N 2.66 -4.54 -4.42 1.69 5.03 -1.26 -4.95 115.26 109.47 1ckg n ASN 118 Ca 0.15 0.09 -0.27 0.00 0.87 0.00 0.00 54.58 55.42 1ckg n ASN 118 Cb 0.28 -2.37 -0.12 0.00 -1.02 0.00 0.00 39.78 36.55 1ckg n ASN 118 CO 0.00 0.00 0.00 -0.13 -1.83 0.00 0.00 177.26 175.30 1ckg s ARG 119 N -1.70 1.50 -0.17 3.52 0.52 -0.72 -5.07 118.95 116.84 1ckg s ARG 119 Ca 0.00 -1.51 -0.29 0.00 -0.52 0.00 0.00 55.73 53.41 1ckg s ARG 119 Cb 0.00 -1.84 -0.05 0.00 0.52 0.00 0.00 34.95 33.58 1ckg s ARG 119 CO 0.00 0.40 1.86 0.34 0.02 0.00 0.00 175.30 177.92 1ckg s ASP 120 N -2.61 6.13 0.00 0.23 -1.08 -1.26 -4.82 116.67 113.26 1ckg s ASP 120 Ca 0.20 1.91 0.15 0.00 -0.52 0.00 0.00 52.55 54.30 1ckg s ASP 120 Cb -0.08 -2.53 0.40 0.00 -1.46 0.00 0.00 42.92 39.26 1ckg s ASP 120 CO 0.09 -1.41 1.32 1.33 0.52 0.00 0.00 175.17 177.02 1ckg n VAL 121 N 6.61 0.88 0.26 1.11 0.24 -1.26 -4.60 118.33 121.57 1ckg n VAL 121 Ca 0.22 -0.94 0.14 0.00 -2.04 0.00 0.00 64.34 61.72 1ckg n VAL 121 Cb 0.44 0.60 0.70 0.00 -1.47 0.00 0.00 33.84 34.11 1ckg n VAL 121 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1ckg h ARG 122 N 2.95 0.00 -0.58 7.34 3.08 -1.92 -2.90 114.38 122.36 1ckg h ARG 122 Ca 0.00 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.02 1ckg h ARG 122 Cb 0.81 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.84 1ckg h ARG 122 CO 0.00 0.00 0.22 -0.56 -1.07 0.00 0.00 179.97 178.56 1ckg h GLN 123 N 0.00 0.84 0.00 0.04 3.07 -1.97 -2.95 115.11 114.14 1ckg h GLN 123 Ca 0.00 -0.13 -0.00 0.00 0.09 0.00 0.00 58.65 58.61 1ckg h GLN 123 Cb 0.14 -0.15 -0.00 0.00 0.08 0.00 0.00 27.48 27.55 1ckg h GLN 123 CO 0.00 0.70 -0.00 1.88 0.09 0.00 0.00 178.83 181.49 1ckg h TYR 124 N 0.83 0.00 -0.00 0.06 0.05 -1.85 -3.23 116.97 112.82 1ckg h TYR 124 Ca 0.20 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.98 1ckg h TYR 124 Cb 0.18 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.92 1ckg h TYR 124 CO 0.01 0.00 -0.09 1.33 -1.05 0.00 0.00 178.16 178.37 1ckg n VAL 125 N -3.09 0.00 -2.18 -2.88 0.24 -1.16 -4.81 118.33 104.45 1ckg n VAL 125 Ca -0.01 -0.46 -0.42 0.00 -2.04 0.00 0.00 64.34 61.42 1ckg n VAL 125 Cb 0.23 1.02 -0.03 0.00 -1.47 0.00 0.00 33.84 33.59 1ckg n VAL 125 CO 0.00 0.00 0.00 -1.10 -2.14 0.00 0.00 176.83 173.59 1ckg s GLN 126 N -0.93 4.35 0.00 7.34 -1.52 -1.12 -2.49 119.66 125.28 1ckg s GLN 126 Ca 0.02 2.09 0.00 0.00 -1.95 0.00 0.00 55.36 55.52 1ckg s GLN 126 Cb 0.02 -3.20 0.00 0.00 -0.22 0.00 0.00 33.01 29.61 1ckg s GLN 126 CO 0.09 -0.33 0.00 0.41 -0.25 0.00 0.00 175.29 175.21 1ckg n GLY 127 N 2.66 0.91 0.01 3.09 0.00 -1.26 -4.93 105.19 105.67 1ckg n GLY 127 Ca 0.08 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.23 1ckg n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ckg n GLY 129 N 1.47 -0.26 0.00 0.00 0.00 -1.26 -4.88 105.19 100.26 1ckg n GLY 129 Ca 0.06 0.07 0.00 0.00 0.00 0.00 0.00 46.02 46.15 1ckg n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65