#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 4.16 0.66 3.15 1.01 -1.26 -0.79 120.40 127.32 1ckg s VAL 2 Ca 0.00 -1.42 -0.16 0.00 0.00 0.00 0.00 61.98 60.40 1ckg s VAL 2 Cb 0.00 -3.55 -0.00 0.00 0.00 0.00 0.00 36.38 32.83 1ckg s VAL 2 CO 0.00 -0.50 1.15 -0.36 0.00 0.00 0.00 175.10 175.39 1ckg s PHE 3 N 1.41 2.46 0.19 5.22 0.40 -1.00 -5.00 117.98 121.65 1ckg s PHE 3 Ca 0.03 1.56 -0.15 0.00 -0.60 0.00 0.00 56.93 57.77 1ckg s PHE 3 Cb -0.23 -3.29 -0.07 0.00 0.51 0.00 0.00 43.02 39.94 1ckg s PHE 3 CO 0.02 -1.96 0.60 -1.83 0.70 0.00 0.00 175.22 172.75 1ckg s GLU 4 N -3.86 4.00 0.05 0.44 4.04 -1.26 -4.91 118.70 117.21 1ckg s GLU 4 Ca 0.71 0.54 -0.11 0.00 0.04 0.00 0.00 54.97 56.15 1ckg s GLU 4 Cb -0.24 -2.83 -0.02 0.00 0.02 0.00 0.00 34.13 31.05 1ckg s GLU 4 CO 0.40 0.41 1.01 -2.13 -1.84 0.00 0.00 175.26 173.10 1ckg n ARG 5 N 0.54 -0.15 0.25 -4.83 0.63 -1.26 -0.91 116.66 110.93 1ckg n ARG 5 Ca -0.03 1.00 0.08 0.00 -0.92 0.00 0.00 57.85 57.97 1ckg n ARG 5 Cb 0.52 -1.48 0.62 0.00 0.45 0.00 0.00 32.46 32.57 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 0.00 0.80 -0.26 0.00 4.81 -1.41 -2.43 114.58 116.08 1ckg h GLU 7 Ca -0.00 -0.36 -0.16 0.00 -0.13 0.00 0.00 59.36 58.71 1ckg h GLU 7 Cb 0.10 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.46 1ckg h GLU 7 CO 0.01 0.98 -0.46 1.25 -0.73 0.00 0.00 179.01 180.06 1ckg h LEU 8 N 0.68 0.86 -0.56 1.64 5.85 -0.75 -2.90 115.31 120.13 1ckg h LEU 8 Ca 0.08 -0.53 0.06 0.00 0.84 0.00 0.00 57.88 58.33 1ckg h LEU 8 Cb 0.82 -0.25 -0.05 0.00 0.37 0.00 0.00 40.66 41.55 1ckg h LEU 8 CO 0.07 1.23 0.26 0.00 -0.34 0.00 0.00 178.44 179.66 1ckg h ALA 9 N 0.65 0.73 -0.09 1.25 0.00 -1.24 0.29 119.26 120.86 1ckg h ALA 9 Ca 0.02 0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.82 1ckg h ALA 9 Cb 1.07 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 1ckg h ALA 9 CO 0.10 -0.10 -0.58 0.00 0.00 0.00 0.00 179.25 178.67 1ckg h ARG 10 N 0.50 0.28 0.01 0.00 3.08 -1.50 -2.01 114.38 114.74 1ckg h ARG 10 Ca 0.26 -0.19 -0.00 0.00 0.07 0.00 0.00 59.98 60.13 1ckg h ARG 10 Cb 0.22 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.29 1ckg h ARG 10 CO -0.21 0.78 -0.00 1.15 -1.07 0.00 0.00 179.97 180.62 1ckg h THR 11 N 0.21 1.34 -0.15 2.04 2.02 -1.24 0.09 112.91 117.22 1ckg h THR 11 Ca -0.00 -1.05 -0.02 0.00 0.77 0.00 0.00 66.41 66.10 1ckg h THR 11 Cb 1.08 2.05 -0.01 0.00 -1.74 0.00 0.00 68.15 69.53 1ckg h THR 11 CO 0.09 0.27 -0.00 -0.07 0.37 0.00 0.00 175.52 176.18 1ckg h LEU 12 N -0.46 0.20 -0.29 2.58 3.38 -0.98 0.21 115.31 119.94 1ckg h LEU 12 Ca -0.00 -0.02 -0.08 0.00 0.09 0.00 0.00 57.88 57.87 1ckg h LEU 12 Cb 0.45 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.15 1ckg h LEU 12 CO 0.00 0.25 -0.14 0.50 0.09 0.00 0.00 178.44 179.14 1ckg h LYS 13 N 0.22 0.60 -0.08 1.13 3.64 -1.20 -0.73 116.57 120.14 1ckg h LYS 13 Ca 0.05 -0.26 -0.05 0.00 -1.27 0.00 0.00 60.65 59.12 1ckg h LYS 13 Cb 0.16 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.95 1ckg h LYS 13 CO 0.00 0.84 -0.18 -0.09 -2.27 0.00 0.00 179.45 177.75 1ckg h ARG 14 N 0.35 0.14 -0.25 1.90 2.43 -0.11 -2.07 114.38 116.76 1ckg h ARG 14 Ca 0.06 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1ckg h ARG 14 Cb 0.65 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.19 1ckg h ARG 14 CO 0.04 0.32 0.00 1.28 -1.51 0.00 0.00 179.97 180.10 1ckg n LEU 15 N -4.27 1.17 -0.44 3.80 4.77 0.65 -4.89 117.00 117.78 1ckg n LEU 15 Ca -0.01 -0.59 -0.05 0.00 -0.03 0.00 0.00 56.01 55.33 1ckg n LEU 15 Cb 0.28 -0.17 -0.01 0.00 -2.33 0.00 0.00 43.42 41.19 1ckg n LEU 15 CO 0.38 0.28 -0.05 0.61 -1.33 0.00 0.00 177.39 177.27 1ckg n GLY 16 N 0.78 0.54 0.10 -0.72 0.00 -0.78 -4.97 105.19 100.14 1ckg n GLY 16 Ca 0.07 -0.78 -0.03 0.00 0.00 0.00 0.00 46.02 45.28 1ckg n GLY 16 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1ckg h MET 17 N 0.00 0.00 -6.25 1.61 2.86 -1.30 -3.41 114.93 108.43 1ckg h MET 17 Ca -0.11 0.00 -0.56 0.00 -2.06 0.00 0.00 59.70 56.97 1ckg h MET 17 Cb 0.60 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 32.25 1ckg h MET 17 CO 0.14 0.76 1.18 0.34 1.06 0.00 0.00 176.91 180.39 1ckg s ASP 18 N -6.65 6.29 0.00 1.22 2.15 -1.26 -1.87 116.67 116.55 1ckg s ASP 18 Ca 0.01 1.80 0.00 0.00 0.43 0.00 0.00 52.55 54.80 1ckg s ASP 18 Cb 0.10 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.19 1ckg s ASP 18 CO 0.78 -1.30 0.00 0.61 -0.17 0.00 0.00 175.17 175.09 1ckg n GLY 19 N 4.75 0.52 3.65 2.66 0.00 0.23 -4.90 105.19 112.10 1ckg n GLY 19 Ca 0.20 -0.44 -0.43 0.00 0.00 0.00 0.00 46.02 45.35 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 -2.00 2.48 -1.87 1.61 5.04 -0.78 -2.39 117.35 119.44 1ckg s TYR 20 Ca 0.00 0.73 0.00 0.00 -2.44 0.00 0.00 57.07 55.36 1ckg s TYR 20 Cb 0.00 -3.78 0.00 0.00 0.35 0.00 0.00 41.96 38.53 1ckg s TYR 20 CO 0.00 -2.36 0.00 -2.13 -1.34 0.00 0.00 175.55 169.72 1ckg n ARG 21 N 7.12 -1.53 -0.86 4.97 3.00 -1.26 -1.18 116.66 126.92 1ckg n ARG 21 Ca 0.16 1.06 0.00 0.00 -0.00 0.00 0.00 57.85 59.07 1ckg n ARG 21 Cb 0.45 -5.58 0.00 0.00 0.00 0.00 0.00 32.46 27.33 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 -0.83 0.64 3.66 5.14 0.00 -1.00 -5.04 105.19 107.76 1ckg n GLY 22 Ca -0.23 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.41 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 -2.32 5.17 0.65 -0.61 1.01 -0.32 -4.87 121.20 119.90 1ckg s ILE 23 Ca 0.00 0.77 -0.11 0.00 0.00 0.00 0.00 60.65 61.31 1ckg s ILE 23 Cb 0.00 -3.76 -0.02 0.00 0.01 0.00 0.00 42.46 38.69 1ckg s ILE 23 CO 0.00 0.22 1.04 -0.94 0.00 0.00 0.00 174.94 175.26 1ckg s SER 24 N 1.12 5.92 0.42 3.58 1.04 -1.26 0.75 113.70 125.26 1ckg s SER 24 Ca 0.20 1.50 0.10 0.00 0.48 0.00 0.00 55.95 58.23 1ckg s SER 24 Cb -0.15 -2.48 0.91 0.00 0.10 0.00 0.00 66.02 64.40 1ckg s SER 24 CO 0.09 -1.08 2.01 0.25 0.98 0.00 0.00 173.24 175.49 1ckg h LEU 25 N -0.44 0.27 -1.25 2.42 5.85 -1.90 -1.50 115.31 118.76 1ckg h LEU 25 Ca -0.44 -0.03 -0.06 0.00 0.84 0.00 0.00 57.88 58.19 1ckg h LEU 25 Cb 1.20 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 42.15 1ckg h LEU 25 CO 0.60 0.29 -0.28 0.00 -0.34 0.00 0.00 178.44 178.71 1ckg h ALA 26 N 1.75 1.12 0.19 1.25 0.00 -1.92 -2.06 119.26 119.59 1ckg h ALA 26 Ca 0.07 -0.26 -0.31 0.00 0.00 0.00 0.00 54.91 54.41 1ckg h ALA 26 Cb 0.14 -0.05 0.02 0.00 0.00 0.00 0.00 17.79 17.90 1ckg h ALA 26 CO -0.00 0.36 -1.42 -0.91 0.00 0.00 0.00 179.25 177.27 1ckg h ASN 27 N 0.00 0.62 -0.62 0.00 2.35 -1.59 -2.23 115.58 114.11 1ckg h ASN 27 Ca -0.00 -0.70 -0.00 0.00 -0.55 0.00 0.00 56.30 55.04 1ckg h ASN 27 Cb 0.70 -0.20 -0.03 0.00 0.05 0.00 0.00 38.32 38.84 1ckg h ASN 27 CO 0.04 1.56 0.37 -0.50 -1.65 0.00 0.00 177.43 177.24 1ckg h TRP 28 N 0.11 0.82 -0.43 1.19 4.06 -1.32 -0.44 115.95 119.94 1ckg h TRP 28 Ca -0.22 -0.00 -0.10 0.00 2.06 0.00 0.00 58.89 60.63 1ckg h TRP 28 Cb 2.08 -0.27 -0.02 0.00 -1.00 0.00 0.00 29.16 29.95 1ckg h TRP 28 CO 0.10 0.56 -0.12 0.52 -3.56 0.00 0.00 178.44 175.93 1ckg h MET 29 N 0.84 0.78 -0.33 0.49 2.86 -1.44 0.17 114.93 118.30 1ckg h MET 29 Ca 0.22 -0.27 -0.12 0.00 -2.06 0.00 0.00 59.70 57.48 1ckg h MET 29 Cb -0.02 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.57 1ckg h MET 29 CO -0.04 0.87 -0.29 0.00 1.06 0.00 0.00 176.91 178.51 1ckg h LEU 31 N 0.58 -0.36 -0.74 0.00 5.85 -0.57 -2.69 115.31 117.38 1ckg h LEU 31 Ca 0.07 -0.13 0.11 0.00 0.84 0.00 0.00 57.88 58.77 1ckg h LEU 31 Cb 0.79 0.09 -0.08 0.00 0.37 0.00 0.00 40.66 41.83 1ckg h LEU 31 CO 0.06 -0.07 0.36 0.00 -0.34 0.00 0.00 178.44 178.45 1ckg h ALA 32 N -0.08 1.03 -0.77 1.25 0.00 -0.91 0.01 119.26 119.79 1ckg h ALA 32 Ca -0.04 0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.91 1ckg h ALA 32 Cb 0.47 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 1ckg h ALA 32 CO 0.07 -0.08 0.40 -0.22 0.00 0.00 0.00 179.25 179.42 1ckg h LYS 33 N 0.58 1.08 0.00 0.00 1.63 -1.18 -1.36 116.57 117.32 1ckg h LYS 33 Ca 0.38 -0.13 -0.09 0.00 -0.85 0.00 0.00 60.65 59.95 1ckg h LYS 33 Cb 0.45 -0.21 -0.02 0.00 -0.60 0.00 0.00 32.23 31.86 1ckg h LYS 33 CO -0.31 0.81 -1.12 -1.49 -3.45 0.00 0.00 179.45 173.90 1ckg h TRP 34 N 1.08 0.00 0.15 1.91 4.06 -1.19 -2.42 115.95 119.53 1ckg h TRP 34 Ca 0.27 0.00 -0.20 0.00 2.06 0.00 0.00 58.89 61.02 1ckg h TRP 34 Cb 0.06 0.00 0.02 0.00 -1.00 0.00 0.00 29.16 28.24 1ckg h TRP 34 CO 0.01 0.34 -0.91 0.93 -3.56 0.00 0.00 178.44 175.25 1ckg h GLU 35 N 0.00 0.31 0.00 0.49 4.39 -0.91 -3.44 114.58 115.42 1ckg h GLU 35 Ca -0.08 -0.53 0.00 0.00 0.34 0.00 0.00 59.36 59.09 1ckg h GLU 35 Cb 1.33 0.20 0.00 0.00 -0.10 0.00 0.00 28.75 30.18 1ckg h GLU 35 CO 0.03 1.25 0.00 -1.13 -1.16 0.00 0.00 179.01 178.00 1ckg n SER 36 N -4.08 0.02 -0.81 1.42 3.41 -0.56 -4.86 113.62 108.16 1ckg n SER 36 Ca -0.15 -0.26 -0.07 0.00 -0.26 0.00 0.00 58.87 58.13 1ckg n SER 36 Cb 0.85 0.09 -0.00 0.00 -0.26 0.00 0.00 64.21 64.88 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 0.09 0.10 2.47 5.00 0.00 -0.91 -2.63 105.19 109.31 1ckg n GLY 37 Ca 0.00 -0.59 -0.10 0.00 0.00 0.00 0.00 46.02 45.33 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 -3.99 0.00 -3.47 1.61 4.01 -1.18 -4.83 117.16 109.32 1ckg n TYR 38 Ca -0.08 0.00 -0.41 0.00 -0.16 0.00 0.00 57.90 57.25 1ckg n TYR 38 Cb 0.56 -2.16 -0.10 0.00 -0.31 0.00 0.00 39.34 37.33 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 -2.62 6.11 0.57 7.72 2.47 -1.08 -2.38 114.94 125.73 1ckg s ASN 39 Ca 0.00 -0.56 0.38 0.00 0.42 0.00 0.00 52.86 53.10 1ckg s ASN 39 Cb 0.00 -2.16 2.03 0.00 -1.45 0.00 0.00 41.25 39.67 1ckg s ASN 39 CO 0.00 -0.35 2.17 0.71 -3.72 0.00 0.00 177.10 175.91 1ckg h THR 40 N 5.56 0.00 -0.28 -5.21 1.35 -1.28 -2.48 112.91 110.56 1ckg h THR 40 Ca -0.29 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1ckg h THR 40 Cb 1.14 0.93 0.00 0.00 -1.73 0.00 0.00 68.15 68.49 1ckg h THR 40 CO 0.69 0.00 0.00 0.54 -0.25 0.00 0.00 175.52 176.50 1ckg n ARG 41 N -2.87 2.33 -2.22 4.72 1.74 -1.26 -3.88 116.66 115.21 1ckg n ARG 41 Ca -0.02 -1.99 -0.36 0.00 -0.77 0.00 0.00 57.85 54.70 1ckg n ARG 41 Cb 0.09 -1.49 -0.00 0.00 -1.02 0.00 0.00 32.46 30.04 1ckg n ARG 41 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1ckg s ALA 42 N -1.64 2.84 0.13 7.54 0.00 -0.94 -4.85 121.76 124.84 1ckg s ALA 42 Ca 0.36 0.92 -0.08 0.00 0.00 0.00 0.00 51.96 53.16 1ckg s ALA 42 Cb 0.21 -3.39 -0.01 0.00 0.00 0.00 0.00 23.12 19.94 1ckg s ALA 42 CO 0.31 -0.76 0.22 0.95 0.00 0.00 0.00 175.76 176.48 1ckg s THR 43 N -1.62 0.10 -0.06 0.00 -4.23 -1.26 -1.55 115.64 107.03 1ckg s THR 43 Ca 0.68 -1.34 -0.12 0.00 -1.18 0.00 0.00 61.69 59.73 1ckg s THR 43 Cb -0.28 -1.64 0.02 0.00 1.34 0.00 0.00 72.50 71.95 1ckg s THR 43 CO 0.32 -0.47 0.29 0.21 -0.54 0.00 0.00 174.62 174.44 1ckg s ASN 44 N -2.93 -0.23 -0.18 3.99 2.47 -0.95 -4.95 114.94 112.16 1ckg s ASN 44 Ca 0.12 0.31 -0.07 0.00 0.42 0.00 0.00 52.86 53.65 1ckg s ASN 44 Cb 0.04 0.45 -0.04 0.00 -1.45 0.00 0.00 41.25 40.26 1ckg s ASN 44 CO -0.05 -0.28 0.04 -0.47 -3.72 0.00 0.00 177.10 172.63 1ckg s TYR 45 N -0.62 3.21 -0.54 0.43 5.04 -1.26 -0.56 117.35 123.04 1ckg s TYR 45 Ca -0.07 0.01 -0.06 0.00 -2.44 0.00 0.00 57.07 54.50 1ckg s TYR 45 Cb -0.04 -2.06 0.14 0.00 0.35 0.00 0.00 41.96 40.36 1ckg s TYR 45 CO 0.02 0.12 0.39 -0.80 -1.34 0.00 0.00 175.55 173.94 1ckg s ASN 46 N 0.36 5.55 0.50 4.32 0.01 0.13 -4.95 114.94 120.86 1ckg s ASN 46 Ca 0.02 -2.34 0.16 0.00 -0.71 0.00 0.00 52.86 49.99 1ckg s ASN 46 Cb -0.13 -1.93 1.21 0.00 0.41 0.00 0.00 41.25 40.81 1ckg s ASN 46 CO 0.01 -0.54 2.10 0.00 -1.51 0.00 0.00 177.10 177.16 1ckg h ALA 47 N 7.80 1.86 -0.46 0.60 0.00 -1.95 0.50 119.26 127.62 1ckg h ALA 47 Ca -0.09 -0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.77 1ckg h ALA 47 Cb 1.02 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.78 1ckg h ALA 47 CO 0.76 0.08 0.29 0.78 0.00 0.00 0.00 179.25 181.17 1ckg h GLY 48 N 0.21 0.64 -0.30 0.00 0.00 -1.95 -3.24 103.07 98.43 1ckg h GLY 48 Ca -0.00 -0.23 0.00 0.00 0.00 0.00 0.00 47.33 47.10 1ckg h GLY 48 CO 0.01 0.22 0.00 2.09 0.00 0.00 0.00 176.54 178.85 1ckg n ASP 49 N -4.79 2.26 -1.38 0.19 5.75 -1.19 -5.01 116.55 112.39 1ckg n ASP 49 Ca 0.02 -2.12 -0.16 0.00 -0.01 0.00 0.00 54.79 52.52 1ckg n ASP 49 Cb 0.04 -0.10 -0.05 0.00 -1.03 0.00 0.00 41.12 39.98 1ckg n ASP 49 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1ckg n ARG 50 N -0.37 -1.15 -3.35 0.11 3.00 0.13 -4.60 116.66 110.44 1ckg n ARG 50 Ca 0.04 0.98 -0.21 0.00 -0.01 0.00 0.00 57.85 58.66 1ckg n ARG 50 Cb 0.33 -5.21 -0.00 0.00 0.00 0.00 0.00 32.46 27.58 1ckg n ARG 50 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.63 176.09 1ckg s SER 51 N -2.69 5.96 0.01 0.55 1.04 -0.99 -4.59 113.70 113.00 1ckg s SER 51 Ca 0.00 0.00 0.04 0.00 0.48 0.00 0.00 55.95 56.47 1ckg s SER 51 Cb 0.00 -1.40 -0.01 0.00 0.10 0.00 0.00 66.02 64.70 1ckg s SER 51 CO 0.00 -0.49 -0.12 -0.69 0.98 0.00 0.00 173.24 172.92 1ckg s VAL 52 N -2.29 0.96 -0.21 5.02 1.01 -1.26 0.19 120.40 123.83 1ckg s VAL 52 Ca 0.45 -0.74 -0.10 0.00 0.00 0.00 0.00 61.98 61.60 1ckg s VAL 52 Cb -0.10 -0.85 -0.05 0.00 0.00 0.00 0.00 36.38 35.39 1ckg s VAL 52 CO 0.33 0.11 0.13 -1.81 0.00 0.00 0.00 175.10 173.86 1ckg s ASP 53 N -0.71 6.13 -0.03 3.32 1.01 0.27 -1.47 116.67 125.20 1ckg s ASP 53 Ca 0.02 0.19 0.05 0.00 0.71 0.00 0.00 52.55 53.52 1ckg s ASP 53 Cb -0.06 -2.08 -0.03 0.00 1.01 0.00 0.00 42.92 41.76 1ckg s ASP 53 CO 0.00 0.15 -0.18 -0.31 0.21 0.00 0.00 175.17 175.05 1ckg s TYR 54 N 0.52 2.59 0.00 4.23 1.51 0.32 -2.24 117.35 124.29 1ckg s TYR 54 Ca 0.07 -0.24 0.00 0.00 -1.01 0.00 0.00 57.07 55.90 1ckg s TYR 54 Cb -0.12 -1.57 0.00 0.00 -0.11 0.00 0.00 41.96 40.16 1ckg s TYR 54 CO -0.00 0.15 0.00 0.41 -1.11 0.00 0.00 175.55 175.00 1ckg n GLY 55 N 2.20 -1.90 0.37 0.71 0.00 -0.60 -1.24 105.19 104.72 1ckg n GLY 55 Ca -0.17 -1.37 0.03 0.00 0.00 0.00 0.00 46.02 44.51 1ckg n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1ckg h ILE 56 N 0.00 1.09 -0.38 -0.61 2.10 -1.72 -1.99 117.51 116.00 1ckg h ILE 56 Ca 0.00 -0.40 0.00 0.00 1.08 0.00 0.00 64.86 65.54 1ckg h ILE 56 Cb 0.00 -0.18 0.00 0.00 -1.09 0.00 0.00 36.82 35.55 1ckg h ILE 56 CO 0.00 0.21 0.00 0.49 -1.08 0.00 0.00 178.15 177.77 1ckg n PHE 57 N -4.50 0.49 -3.74 2.19 3.72 -1.26 -3.83 117.46 110.54 1ckg n PHE 57 Ca 0.15 -0.25 -0.32 0.00 -0.05 0.00 0.00 57.45 56.99 1ckg n PHE 57 Cb 0.18 0.00 0.03 0.00 -0.94 0.00 0.00 39.48 38.75 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 1.38 -1.05 -2.76 -1.08 1.13 -0.75 -4.93 117.38 109.31 1ckg n GLN 58 Ca 0.19 0.47 -0.42 0.00 -1.94 0.00 0.00 57.00 55.31 1ckg n GLN 58 Cb 0.58 -3.68 -0.03 0.00 0.11 0.00 0.00 30.24 27.21 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 -3.39 4.89 0.12 5.09 1.01 -0.38 -4.49 121.20 124.06 1ckg s ILE 59 Ca 0.40 1.96 -0.30 0.00 0.00 0.00 0.00 60.65 62.71 1ckg s ILE 59 Cb -0.16 -4.27 -0.06 0.00 0.01 0.00 0.00 42.46 37.97 1ckg s ILE 59 CO 0.88 0.16 0.99 0.21 0.00 0.00 0.00 174.94 177.19 1ckg s ASN 60 N 0.98 7.45 0.37 3.58 3.84 -1.26 -0.52 114.94 129.38 1ckg s ASN 60 Ca 0.49 1.85 0.27 0.00 0.21 0.00 0.00 52.86 55.69 1ckg s ASN 60 Cb -0.20 -2.59 1.22 0.00 -0.55 0.00 0.00 41.25 39.12 1ckg s ASN 60 CO 0.26 -0.10 1.82 0.77 -2.79 0.00 0.00 177.10 177.06 1ckg h SER 61 N 5.50 0.00 0.44 -4.21 4.64 -1.45 -1.90 113.55 116.56 1ckg h SER 61 Ca -0.43 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 60.71 1ckg h SER 61 Cb 1.21 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 1ckg h SER 61 CO 0.72 0.00 -0.78 -0.09 -0.87 0.00 0.00 176.83 175.81 1ckg h ARG 62 N 0.00 0.27 0.00 4.77 9.65 -1.85 -3.40 114.38 123.82 1ckg h ARG 62 Ca 0.00 -0.24 0.00 0.00 -1.10 0.00 0.00 59.98 58.64 1ckg h ARG 62 Cb 0.30 0.06 0.00 0.00 -1.39 0.00 0.00 29.97 28.94 1ckg h ARG 62 CO 0.00 0.92 -0.81 0.66 2.80 0.00 0.00 179.97 183.54 1ckg n TYR 63 N -3.76 0.00 -0.11 2.20 4.01 -1.18 -0.65 117.16 117.67 1ckg n TYR 63 Ca -0.04 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.50 1ckg n TYR 63 Cb 0.74 0.00 -0.09 0.00 -0.31 0.00 0.00 39.34 39.68 1ckg n TYR 63 CO 0.00 0.00 0.00 0.91 -0.46 0.00 0.00 176.86 177.31 1ckg n TRP 64 N -1.60 0.00 -4.37 -0.72 7.02 -0.72 -2.67 117.44 114.39 1ckg n TRP 64 Ca 0.00 0.00 -0.20 0.00 -1.02 0.00 0.00 57.50 56.28 1ckg n TRP 64 Cb 0.31 -0.81 -0.10 0.00 -2.42 0.00 0.00 31.31 28.29 1ckg n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1ckg s ASN 66 N -3.30 6.00 0.00 0.00 2.47 -0.72 -4.37 114.94 115.03 1ckg s ASN 66 Ca 0.23 0.00 0.06 0.00 0.42 0.00 0.00 52.86 53.58 1ckg s ASN 66 Cb -0.02 -2.11 0.14 0.00 -1.45 0.00 0.00 41.25 37.81 1ckg s ASN 66 CO 0.09 -0.03 1.02 -0.90 -3.72 0.00 0.00 177.10 173.56 1ckg n ASP 67 N 4.91 2.25 0.00 -4.21 5.75 -1.26 -1.52 116.55 122.47 1ckg n ASP 67 Ca -0.14 -1.80 0.00 0.00 -0.01 0.00 0.00 54.79 52.83 1ckg n ASP 67 Cb 0.52 -0.09 0.00 0.00 -1.03 0.00 0.00 41.12 40.52 1ckg n ASP 67 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1ckg n GLY 68 N 0.14 0.16 0.09 6.12 0.00 -1.26 -4.76 105.19 105.67 1ckg n GLY 68 Ca 0.06 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.11 1ckg n GLY 68 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ckg n LYS 69 N -1.55 1.59 -3.96 1.61 5.02 -1.26 -5.00 118.16 114.61 1ckg n LYS 69 Ca 0.00 -1.63 -0.35 0.00 -2.02 0.00 0.00 58.31 54.31 1ckg n LYS 69 Cb 0.08 -1.02 -0.14 0.00 -0.02 0.00 0.00 35.03 33.93 1ckg n LYS 69 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1ckg s THR 70 N -1.33 2.99 0.67 -0.18 2.01 -1.26 -4.93 115.64 113.60 1ckg s THR 70 Ca 0.10 -0.78 -0.17 0.00 0.31 0.00 0.00 61.69 61.15 1ckg s THR 70 Cb 0.09 -2.42 -0.00 0.00 0.01 0.00 0.00 72.50 70.18 1ckg s THR 70 CO 0.01 0.34 1.25 -2.65 -0.69 0.00 0.00 174.62 172.87 1ckg n PRO 71 N 4.72 0.96 -1.04 4.92 -0.02 -1.26 -2.40 135.00 140.88 1ckg n PRO 71 Ca -0.18 0.39 -0.01 0.00 -2.02 0.00 0.00 63.50 61.68 1ckg n PRO 71 Cb 0.49 -2.48 -0.01 0.00 -0.02 0.00 0.00 33.50 31.48 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 0.91 0.18 3.67 -1.23 0.00 -1.26 -4.89 105.19 102.57 1ckg n GLY 72 Ca 0.15 -0.01 -0.48 0.00 0.00 0.00 0.00 46.02 45.69 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 1.02 0.89 -2.74 4.61 0.00 -1.01 -4.89 120.51 118.40 1ckg n ALA 73 Ca -0.01 0.39 -0.27 0.00 0.00 0.00 0.00 53.44 53.55 1ckg n ALA 73 Cb 0.46 -2.37 -0.07 0.00 0.00 0.00 0.00 19.45 17.47 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 2.08 4.17 -0.46 0.00 1.01 0.18 -4.99 120.40 122.38 1ckg s VAL 74 Ca 0.85 -1.19 0.09 0.00 0.00 0.00 0.00 61.98 61.73 1ckg s VAL 74 Cb -0.73 -3.10 0.37 0.00 0.00 0.00 0.00 36.38 32.92 1ckg s VAL 74 CO 0.45 -0.08 0.92 -3.20 0.00 0.00 0.00 175.10 173.18 1ckg n ASN 75 N -0.16 3.14 -0.13 3.32 2.85 -1.26 -3.69 115.26 119.35 1ckg n ASN 75 Ca -0.09 -3.39 0.18 0.00 -0.11 0.00 0.00 54.58 51.17 1ckg n ASN 75 Cb 0.54 -0.56 0.57 0.00 1.24 0.00 0.00 39.78 41.58 1ckg n ASN 75 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1ckg h ALA 76 N 2.92 2.29 0.00 5.20 0.00 -1.55 0.48 119.26 128.60 1ckg h ALA 76 Ca 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1ckg h ALA 76 Cb 0.79 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1ckg h ALA 76 CO 0.70 -0.49 -0.10 0.00 0.00 0.00 0.00 179.25 179.35 1ckg n HIS 78 N -2.32 -2.03 -3.62 0.00 -0.00 0.17 -4.98 115.22 102.44 1ckg n HIS 78 Ca 0.05 0.68 -0.15 0.00 -0.00 0.00 0.00 57.72 58.30 1ckg n HIS 78 Cb 0.44 -3.93 -0.07 0.00 -0.00 0.00 0.00 29.99 26.44 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 -6.31 0.05 0.49 2.41 0.05 -1.26 -5.08 118.68 109.02 1ckg s LEU 79 Ca 0.30 0.34 -0.21 0.00 0.05 0.00 0.00 54.13 54.61 1ckg s LEU 79 Cb -0.08 1.96 -0.07 0.00 -2.05 0.00 0.00 46.19 45.95 1ckg s LEU 79 CO 0.82 -0.58 1.12 -0.44 -0.55 0.00 0.00 176.35 176.72 1ckg s SER 80 N -1.45 6.10 0.48 1.48 0.01 -1.26 -1.76 113.70 117.29 1ckg s SER 80 Ca -0.10 2.18 0.24 0.00 1.31 0.00 0.00 55.95 59.57 1ckg s SER 80 Cb -0.02 -2.59 1.19 0.00 0.21 0.00 0.00 66.02 64.82 1ckg s SER 80 CO 0.05 -0.96 1.97 0.00 0.41 0.00 0.00 173.24 174.71 1ckg h SER 82 N 0.00 0.32 0.19 0.00 4.64 -1.91 -0.53 113.55 116.25 1ckg h SER 82 Ca -0.00 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.28 1ckg h SER 82 Cb 0.49 -0.08 0.00 0.00 -0.31 0.00 0.00 62.40 62.50 1ckg h SER 82 CO 0.02 0.34 0.00 0.00 -0.87 0.00 0.00 176.83 176.32 1ckg h ALA 83 N 1.71 1.00 -0.48 5.18 0.00 -1.85 -0.38 119.26 124.44 1ckg h ALA 83 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1ckg h ALA 83 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1ckg h ALA 83 CO -0.00 0.00 0.00 1.28 0.00 0.00 0.00 179.25 180.53 1ckg n LEU 84 N -2.86 2.84 -0.49 0.00 4.77 -0.21 -3.82 117.00 117.24 1ckg n LEU 84 Ca -0.02 -1.37 0.06 0.00 -0.03 0.00 0.00 56.01 54.66 1ckg n LEU 84 Cb 0.10 -0.32 0.15 0.00 -2.33 0.00 0.00 43.42 41.03 1ckg n LEU 84 CO 0.19 0.68 0.62 0.18 -1.33 0.00 0.00 177.39 177.73 1ckg n LEU 85 N 1.06 2.94 -4.93 2.23 4.77 -0.15 -3.42 117.00 119.50 1ckg n LEU 85 Ca 0.18 -2.54 -0.26 0.00 -0.03 0.00 0.00 56.01 53.37 1ckg n LEU 85 Cb 0.46 -0.32 -0.02 0.00 -2.33 0.00 0.00 43.42 41.21 1ckg n LEU 85 CO 0.13 0.66 0.19 -1.10 -1.33 0.00 0.00 177.39 175.94 1ckg s GLN 86 N -1.95 3.53 0.31 3.23 -1.52 -1.25 -4.49 119.66 117.53 1ckg s GLN 86 Ca 0.26 -0.20 0.05 0.00 -1.95 0.00 0.00 55.36 53.53 1ckg s GLN 86 Cb 0.20 -2.65 0.52 0.00 -0.22 0.00 0.00 33.01 30.86 1ckg s GLN 86 CO 0.08 0.16 1.77 -0.44 -0.25 0.00 0.00 175.29 176.61 1ckg h ASP 87 N 1.09 0.36 -3.38 5.90 3.32 -1.94 -3.39 116.42 118.39 1ckg h ASP 87 Ca -0.49 -0.11 -0.58 0.00 0.02 0.00 0.00 57.03 55.87 1ckg h ASP 87 Cb 1.21 -0.10 -0.08 0.00 0.22 0.00 0.00 39.33 40.58 1ckg h ASP 87 CO 0.63 0.61 0.70 0.21 -1.72 0.00 0.00 179.24 179.67 1ckg s ASN 88 N -6.84 6.82 0.00 6.45 3.84 -1.26 -4.93 114.94 119.02 1ckg s ASN 88 Ca -0.06 0.86 0.15 0.00 0.21 0.00 0.00 52.86 54.03 1ckg s ASN 88 Cb 0.14 -2.50 0.44 0.00 -0.55 0.00 0.00 41.25 38.78 1ckg s ASN 88 CO 0.77 -0.82 1.36 2.30 -2.79 0.00 0.00 177.10 177.93 1ckg n ILE 89 N 5.82 0.63 -0.05 -5.21 -5.35 -1.26 -4.54 119.36 109.39 1ckg n ILE 89 Ca 0.09 -0.64 -0.07 0.00 -0.27 0.00 0.00 62.75 61.86 1ckg n ILE 89 Cb 0.48 0.34 -0.01 0.00 -1.74 0.00 0.00 39.64 38.70 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 3.91 0.05 -0.78 -1.28 0.00 -1.95 0.41 119.26 119.61 1ckg h ALA 90 Ca 0.00 0.09 0.02 0.00 0.00 0.00 0.00 54.91 55.03 1ckg h ALA 90 Cb 0.65 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 1ckg h ALA 90 CO 0.00 -0.55 0.51 -0.44 0.00 0.00 0.00 179.25 178.76 1ckg h ASP 91 N -0.12 0.86 -0.53 0.00 3.32 -1.88 -1.26 116.42 116.80 1ckg h ASP 91 Ca 0.14 -0.01 -0.02 0.00 0.02 0.00 0.00 57.03 57.15 1ckg h ASP 91 Cb 0.33 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.65 1ckg h ASP 91 CO -0.33 0.60 0.24 0.00 -1.72 0.00 0.00 179.24 178.04 1ckg h ALA 92 N 1.31 0.69 -0.58 3.45 0.00 -1.62 -1.13 119.26 121.38 1ckg h ALA 92 Ca 0.30 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 1ckg h ALA 92 Cb -0.05 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 1ckg h ALA 92 CO -0.09 0.26 0.30 0.28 0.00 0.00 0.00 179.25 180.00 1ckg h VAL 93 N 0.71 1.20 -0.34 0.00 2.07 -0.49 0.29 116.25 119.68 1ckg h VAL 93 Ca 0.18 -0.52 -0.03 0.00 0.82 0.00 0.00 66.70 67.15 1ckg h VAL 93 Cb 0.14 0.49 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 1ckg h VAL 93 CO -0.02 0.22 0.07 0.00 0.02 0.00 0.00 177.57 177.86 1ckg h ALA 94 N 1.13 1.49 0.05 1.67 0.00 -1.02 0.81 119.26 123.39 1ckg h ALA 94 Ca 0.20 -0.15 -0.25 0.00 0.00 0.00 0.00 54.91 54.72 1ckg h ALA 94 Cb 0.07 -0.15 0.01 0.00 0.00 0.00 0.00 17.79 17.72 1ckg h ALA 94 CO -0.03 0.38 -1.06 0.00 0.00 0.00 0.00 179.25 178.54 1ckg h ALA 96 N 0.66 1.08 0.00 0.00 0.00 0.16 -1.08 119.26 120.07 1ckg h ALA 96 Ca -0.11 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.52 1ckg h ALA 96 Cb 1.72 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 19.30 1ckg h ALA 96 CO 0.18 0.59 -0.14 0.87 0.00 0.00 0.00 179.25 180.75 1ckg h LYS 97 N 0.80 0.00 0.11 0.00 1.57 -0.83 -2.73 116.57 115.50 1ckg h LYS 97 Ca 0.16 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.79 1ckg h LYS 97 Cb 0.44 0.00 0.02 0.00 0.08 0.00 0.00 32.23 32.76 1ckg h LYS 97 CO 0.02 0.14 -0.67 -0.09 -0.57 0.00 0.00 179.45 178.28 1ckg h ARG 98 N 0.00 0.26 -0.29 3.15 9.65 -1.10 -3.33 114.38 122.72 1ckg h ARG 98 Ca -0.00 -0.42 0.07 0.00 -1.10 0.00 0.00 59.98 58.52 1ckg h ARG 98 Cb 0.39 0.16 -0.08 0.00 -1.39 0.00 0.00 29.97 29.05 1ckg h ARG 98 CO 0.02 1.19 -0.23 0.28 2.80 0.00 0.00 179.97 184.03 1ckg h VAL 99 N -0.46 0.39 0.00 0.20 2.07 -0.95 -0.37 116.25 117.13 1ckg h VAL 99 Ca -0.11 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.41 1ckg h VAL 99 Cb 1.52 0.39 0.00 0.00 -1.52 0.00 0.00 31.29 31.68 1ckg h VAL 99 CO 0.13 0.00 0.00 1.33 0.02 0.00 0.00 177.57 179.05 1ckg n VAL 100 N -5.38 0.00 0.21 2.57 0.24 -1.07 -1.60 118.33 113.31 1ckg n VAL 100 Ca 0.00 0.00 0.12 0.00 -2.04 0.00 0.00 64.34 62.42 1ckg n VAL 100 Cb 0.29 -0.53 0.06 0.00 -1.47 0.00 0.00 33.84 32.19 1ckg n VAL 100 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1ckg h ARG 101 N 0.00 0.00 -7.14 7.34 3.08 -1.16 -3.39 114.38 113.11 1ckg h ARG 101 Ca 0.00 0.00 -0.52 0.00 0.07 0.00 0.00 59.98 59.53 1ckg h ARG 101 Cb 0.00 0.00 0.11 0.00 0.08 0.00 0.00 29.97 30.16 1ckg h ARG 101 CO 0.00 0.00 0.42 -0.51 -1.07 0.00 0.00 179.97 178.81 1ckg s ASP 102 N -5.33 5.13 0.00 7.04 1.11 -0.63 -4.85 116.67 119.14 1ckg s ASP 102 Ca 0.02 2.22 0.00 0.00 0.18 0.00 0.00 52.55 54.97 1ckg s ASP 102 Cb 0.09 -2.58 0.00 0.00 1.07 0.00 0.00 42.92 41.50 1ckg s ASP 102 CO 0.75 -1.62 0.08 -0.81 1.18 0.00 0.00 175.17 174.75 1ckg n PRO 103 N -1.93 0.09 -0.07 8.23 -0.04 -1.26 -1.00 135.00 139.02 1ckg n PRO 103 Ca 0.12 0.00 -0.07 0.00 -0.04 0.00 0.00 63.50 63.51 1ckg n PRO 103 Cb 0.51 -1.01 -0.10 0.00 -0.04 0.00 0.00 33.50 32.86 1ckg n PRO 103 CO 0.00 0.00 0.00 0.94 -0.04 0.00 0.00 175.50 176.40 1ckg n GLN 104 N -0.22 1.72 0.00 0.54 -0.06 -1.26 -5.11 117.38 112.99 1ckg n GLN 104 Ca 0.00 0.01 0.00 0.00 -2.00 0.00 0.00 57.00 55.01 1ckg n GLN 104 Cb 0.01 -1.33 0.00 0.00 -4.06 0.00 0.00 30.24 24.86 1ckg n GLN 104 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1ckg n GLY 105 N 2.28 0.09 0.09 1.69 0.00 -0.17 -3.30 105.19 105.87 1ckg n GLY 105 Ca -0.22 -0.94 0.10 0.00 0.00 0.00 0.00 46.02 44.96 1ckg n GLY 105 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1ckg n ILE 106 N 0.00 0.98 1.03 -0.61 3.06 -1.26 -1.71 119.36 120.85 1ckg n ILE 106 Ca 0.00 0.32 0.09 0.00 -2.50 0.00 0.00 62.75 60.66 1ckg n ILE 106 Cb 0.00 -1.21 0.51 0.00 0.54 0.00 0.00 39.64 39.48 1ckg n ILE 106 CO 0.00 0.00 0.00 0.54 -2.50 0.00 0.00 176.55 174.59 1ckg n ARG 107 N -2.00 0.43 0.10 9.51 1.74 -1.21 -2.13 116.66 123.11 1ckg n ARG 107 Ca 0.02 0.06 0.04 0.00 -0.77 0.00 0.00 57.85 57.20 1ckg n ARG 107 Cb 0.17 -1.50 0.46 0.00 -1.02 0.00 0.00 32.46 30.57 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 3.03 1.70 -2.57 7.54 0.00 -1.48 -3.39 119.26 124.09 1ckg h ALA 108 Ca 0.00 -0.09 -0.60 0.00 0.00 0.00 0.00 54.91 54.22 1ckg h ALA 108 Cb 0.08 -0.10 -0.11 0.00 0.00 0.00 0.00 17.79 17.67 1ckg h ALA 108 CO 0.00 0.24 0.09 -1.58 0.00 0.00 0.00 179.25 177.99 1ckg s TRP 109 N -5.12 3.33 0.08 0.00 0.51 -0.91 -4.96 118.94 111.88 1ckg s TRP 109 Ca -0.07 0.83 -0.20 0.00 -2.12 0.00 0.00 56.10 54.55 1ckg s TRP 109 Cb 0.17 -2.78 -0.09 0.00 -0.81 0.00 0.00 33.47 29.95 1ckg s TRP 109 CO 0.72 -0.22 1.58 0.28 -0.51 0.00 0.00 176.95 178.80 1ckg h VAL 110 N 5.26 1.20 -0.03 4.03 2.07 -1.88 -3.02 116.25 123.89 1ckg h VAL 110 Ca -0.30 -0.63 0.01 0.00 0.82 0.00 0.00 66.70 66.60 1ckg h VAL 110 Cb 1.14 1.25 -0.00 0.00 -1.52 0.00 0.00 31.29 32.15 1ckg h VAL 110 CO 0.76 0.20 0.03 0.00 0.02 0.00 0.00 177.57 178.58 1ckg h ALA 111 N 0.87 1.72 -0.08 1.67 0.00 -1.95 -0.91 119.26 120.57 1ckg h ALA 111 Ca 0.06 -0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1ckg h ALA 111 Cb 0.25 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1ckg h ALA 111 CO -0.00 -0.04 -0.02 2.35 0.00 0.00 0.00 179.25 181.53 1ckg h TRP 112 N 0.00 0.18 -0.94 0.00 7.01 -1.86 0.13 115.95 120.48 1ckg h TRP 112 Ca 0.01 -0.04 0.07 0.00 2.11 0.00 0.00 58.89 61.05 1ckg h TRP 112 Cb 0.07 -0.04 -0.07 0.00 -2.10 0.00 0.00 29.16 27.02 1ckg h TRP 112 CO 0.00 0.48 0.59 0.00 -2.79 0.00 0.00 178.44 176.72 1ckg h ARG 113 N -0.17 1.02 0.00 2.65 3.08 -1.17 0.28 114.38 120.06 1ckg h ARG 113 Ca 0.02 -0.06 -0.13 0.00 0.07 0.00 0.00 59.98 59.88 1ckg h ARG 113 Cb 0.42 -0.23 -0.02 0.00 0.08 0.00 0.00 29.97 30.23 1ckg h ARG 113 CO 0.01 0.68 -0.63 -0.91 -1.07 0.00 0.00 179.97 178.04 1ckg h ASN 114 N 1.05 0.00 0.00 7.04 2.35 -1.09 -3.34 115.58 121.59 1ckg h ASN 114 Ca 0.42 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.17 1ckg h ASN 114 Cb 0.22 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.59 1ckg h ASN 114 CO -0.19 0.61 -0.76 0.54 -1.65 0.00 0.00 177.43 175.98 1ckg n ARG 115 N -3.25 2.09 -0.01 0.81 5.12 0.45 -4.88 116.66 116.99 1ckg n ARG 115 Ca 0.01 -0.01 -0.01 0.00 -1.93 0.00 0.00 57.85 55.91 1ckg n ARG 115 Cb 0.78 -0.90 -0.01 0.00 -1.16 0.00 0.00 32.46 31.18 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 -2.57 2.12 -0.89 0.00 7.27 -0.67 -1.92 117.38 120.72 1ckg n GLN 117 Ca -0.03 0.77 0.00 0.00 0.07 0.00 0.00 57.00 57.80 1ckg n GLN 117 Cb 0.54 -2.56 0.00 0.00 2.41 0.00 0.00 30.24 30.63 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 4.39 -2.54 -4.82 1.69 5.03 -1.26 -4.96 115.26 112.78 1ckg n ASN 118 Ca 0.19 0.00 -0.22 0.00 0.87 0.00 0.00 54.58 55.42 1ckg n ASN 118 Cb 0.29 -1.66 -0.05 0.00 -1.02 0.00 0.00 39.78 37.34 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 -0.78 2.45 -0.17 3.52 0.52 -0.81 -5.08 118.95 118.60 1ckg s ARG 119 Ca 0.00 -1.60 -0.29 0.00 -0.52 0.00 0.00 55.73 53.32 1ckg s ARG 119 Cb 0.00 -2.25 -0.01 0.00 0.52 0.00 0.00 34.95 33.21 1ckg s ARG 119 CO 0.00 -0.11 1.25 0.34 0.02 0.00 0.00 175.30 176.80 1ckg s ASP 120 N -4.02 6.96 -0.11 0.23 -1.08 -1.26 -4.88 116.67 112.50 1ckg s ASP 120 Ca 0.44 1.67 0.16 0.00 -0.52 0.00 0.00 52.55 54.30 1ckg s ASP 120 Cb -0.01 -2.54 0.25 0.00 -1.46 0.00 0.00 42.92 39.16 1ckg s ASP 120 CO 0.26 -0.75 1.13 1.33 0.52 0.00 0.00 175.17 177.65 1ckg n VAL 121 N 5.37 1.63 0.19 1.11 0.24 -1.26 -4.73 118.33 120.88 1ckg n VAL 121 Ca 0.14 -1.96 0.06 0.00 -2.04 0.00 0.00 64.34 60.54 1ckg n VAL 121 Cb 0.45 -0.14 0.38 0.00 -1.47 0.00 0.00 33.84 33.06 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 0.01 0.00 -0.10 7.34 3.08 -1.91 -3.06 114.38 119.74 1ckg h ARG 122 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1ckg h ARG 122 Cb 1.06 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.10 1ckg h ARG 122 CO 0.00 0.36 0.07 -0.56 -1.07 0.00 0.00 179.97 178.76 1ckg h GLN 123 N 0.00 0.14 0.00 0.04 3.07 -1.97 -1.88 115.11 114.51 1ckg h GLN 123 Ca -0.00 -0.01 -0.01 0.00 0.09 0.00 0.00 58.65 58.72 1ckg h GLN 123 Cb 0.80 -0.03 -0.00 0.00 0.08 0.00 0.00 27.48 28.33 1ckg h GLN 123 CO 0.05 0.09 -0.04 1.88 0.09 0.00 0.00 178.83 180.90 1ckg h TYR 124 N 0.14 0.00 0.00 0.06 0.05 -1.87 -3.07 116.97 112.29 1ckg h TYR 124 Ca 0.04 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.82 1ckg h TYR 124 Cb -0.01 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.73 1ckg h TYR 124 CO 0.00 0.04 0.00 1.33 -1.05 0.00 0.00 178.16 178.48 1ckg n VAL 125 N -3.25 0.54 -1.82 -2.88 0.24 -0.92 -4.83 118.33 105.40 1ckg n VAL 125 Ca -0.01 -0.58 -0.42 0.00 -2.04 0.00 0.00 64.34 61.28 1ckg n VAL 125 Cb 0.21 0.78 -0.03 0.00 -1.47 0.00 0.00 33.84 33.33 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 -0.54 3.91 -0.88 7.34 -1.52 -0.75 -3.45 119.66 123.77 1ckg s GLN 126 Ca 0.00 2.24 -0.00 0.00 -1.95 0.00 0.00 55.36 55.64 1ckg s GLN 126 Cb 0.00 -4.13 0.00 0.00 -0.22 0.00 0.00 33.01 28.66 1ckg s GLN 126 CO 0.00 -1.19 0.74 0.41 -0.25 0.00 0.00 175.29 174.99 1ckg n GLY 127 N 4.68 -0.14 0.02 3.09 0.00 -1.26 -4.94 105.19 106.64 1ckg n GLY 127 Ca 0.21 -0.05 0.01 0.00 0.00 0.00 0.00 46.02 46.18 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 0.56 0.38 0.00 0.00 0.00 -1.26 -4.83 105.19 100.03 1ckg n GLY 129 Ca 0.00 -0.44 0.00 0.00 0.00 0.00 0.00 46.02 45.59 1ckg n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65