#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iwu s VAL 2 N 0.00 5.03 0.45 0.58 1.01 -1.26 -1.18 120.40 125.03 1iwu s VAL 2 Ca 0.00 -0.57 -0.23 0.00 0.00 0.00 0.00 61.98 61.18 1iwu s VAL 2 Cb 0.00 -3.72 -0.08 0.00 0.00 0.00 0.00 36.38 32.58 1iwu s VAL 2 CO 0.00 -0.17 1.16 -0.36 0.00 0.00 0.00 175.10 175.72 1iwu s PHE 3 N 1.65 2.92 0.54 5.22 0.40 -0.35 -5.00 117.98 123.36 1iwu s PHE 3 Ca 0.05 1.54 -0.18 0.00 -0.60 0.00 0.00 56.93 57.73 1iwu s PHE 3 Cb -0.18 -3.37 -0.06 0.00 0.51 0.00 0.00 43.02 39.92 1iwu s PHE 3 CO 0.09 -1.43 1.06 -1.21 0.70 0.00 0.00 175.22 174.43 1iwu s GLU 4 N -2.65 3.52 0.08 0.44 2.02 -1.26 -4.84 118.70 116.01 1iwu s GLU 4 Ca 0.63 1.36 -0.25 0.00 0.02 0.00 0.00 54.97 56.72 1iwu s GLU 4 Cb -0.28 -2.05 -0.10 0.00 0.10 0.00 0.00 34.13 31.79 1iwu s GLU 4 CO 0.35 -0.67 1.41 -0.09 0.02 0.00 0.00 175.26 176.28 1iwu h ARG 5 N 1.06 -0.48 -0.21 1.61 2.43 -1.96 -0.98 114.38 115.85 1iwu h ARG 5 Ca -0.49 0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 58.64 1iwu h ARG 5 Cb 1.23 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 30.88 1iwu h ARG 5 CO 0.58 -0.32 -0.22 0.00 -1.51 0.00 0.00 179.97 178.50 1iwu h GLU 7 N 0.33 0.82 -0.42 0.00 4.57 -1.87 -2.17 114.58 115.84 1iwu h GLU 7 Ca 0.06 -0.05 -0.08 0.00 -1.18 0.00 0.00 59.36 58.11 1iwu h GLU 7 Cb 0.58 -0.19 -0.01 0.00 -0.16 0.00 0.00 28.75 28.97 1iwu h GLU 7 CO 0.04 0.54 -0.04 1.25 -1.18 0.00 0.00 179.01 179.62 1iwu h LEU 8 N 0.85 0.77 -0.47 1.64 5.85 -0.68 -1.47 115.31 121.80 1iwu h LEU 8 Ca 0.25 -0.33 0.06 0.00 0.84 0.00 0.00 57.88 58.71 1iwu h LEU 8 Cb -0.04 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.73 1iwu h LEU 8 CO -0.08 0.92 0.16 0.00 -0.34 0.00 0.00 178.44 179.10 1iwu h ALA 9 N 0.88 0.56 -0.41 1.25 0.00 -1.07 0.47 119.26 120.94 1iwu h ALA 9 Ca 0.12 0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.99 1iwu h ALA 9 Cb 0.55 0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.37 1iwu h ALA 9 CO 0.03 -0.23 -0.16 0.00 0.00 0.00 0.00 179.25 178.88 1iwu h ARG 10 N 0.33 0.77 -0.42 0.00 3.08 -1.26 -1.44 114.38 115.44 1iwu h ARG 10 Ca 0.22 -0.28 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 1iwu h ARG 10 Cb 0.23 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.22 1iwu h ARG 10 CO -0.24 0.89 0.18 1.15 -1.07 0.00 0.00 179.97 180.88 1iwu h THR 11 N 0.68 1.19 -0.45 2.04 2.02 -0.42 -1.49 112.91 116.49 1iwu h THR 11 Ca 0.11 -0.56 -0.11 0.00 0.77 0.00 0.00 66.41 66.62 1iwu h THR 11 Cb 0.66 0.79 -0.02 0.00 -1.74 0.00 0.00 68.15 67.84 1iwu h THR 11 CO 0.05 0.21 -0.14 -0.07 0.37 0.00 0.00 175.52 175.93 1iwu h LEU 12 N 0.53 0.84 -0.55 2.58 3.38 -0.82 -2.65 115.31 118.61 1iwu h LEU 12 Ca 0.14 -0.27 -0.03 0.00 0.09 0.00 0.00 57.88 57.81 1iwu h LEU 12 Cb 0.16 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 40.66 1iwu h LEU 12 CO -0.01 0.99 0.23 0.50 0.09 0.00 0.00 178.44 180.23 1iwu h LYS 13 N 0.75 0.82 0.00 1.13 3.64 -1.03 -2.20 116.57 119.68 1iwu h LYS 13 Ca 0.12 -0.14 -0.02 0.00 -1.27 0.00 0.00 60.65 59.34 1iwu h LYS 13 Cb 0.66 -0.14 -0.00 0.00 -0.41 0.00 0.00 32.23 32.34 1iwu h LYS 13 CO 0.05 0.71 -0.08 0.00 -2.27 0.00 0.00 179.45 177.86 1iwu h ARG 14 N 0.76 0.00 -0.19 1.90 3.08 -1.11 -1.53 114.38 117.29 1iwu h ARG 14 Ca 0.19 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.24 1iwu h ARG 14 Cb 0.19 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.24 1iwu h ARG 14 CO -0.02 0.08 0.00 1.28 -1.07 0.00 0.00 179.97 180.24 1iwu n LEU 15 N -4.27 1.64 0.00 3.04 4.77 -0.89 -4.93 117.00 116.36 1iwu n LEU 15 Ca -0.03 -0.71 0.00 0.00 -0.03 0.00 0.00 56.01 55.24 1iwu n LEU 15 Cb 0.16 -0.12 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 1iwu n LEU 15 CO 0.33 0.35 0.00 0.61 -1.33 0.00 0.00 177.39 177.36 1iwu n GLY 16 N 1.11 0.62 0.13 -0.72 0.00 -0.58 -4.97 105.19 100.79 1iwu n GLY 16 Ca 0.15 -0.76 0.12 0.00 0.00 0.00 0.00 46.02 45.53 1iwu n GLY 16 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1iwu h MET 17 N 0.00 0.00 -6.19 1.61 2.86 -1.59 -3.40 114.93 108.22 1iwu h MET 17 Ca 0.00 0.00 -0.54 0.00 -2.06 0.00 0.00 59.70 57.10 1iwu h MET 17 Cb 0.22 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 31.84 1iwu h MET 17 CO 0.00 0.00 1.26 0.34 1.06 0.00 0.00 176.91 179.57 1iwu s ASP 18 N -5.05 5.71 0.00 1.22 2.15 -1.26 -2.21 116.67 117.23 1iwu s ASP 18 Ca 0.07 0.69 0.00 0.00 0.43 0.00 0.00 52.55 53.74 1iwu s ASP 18 Cb 0.10 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.19 1iwu s ASP 18 CO 0.67 -1.97 0.00 0.61 -0.17 0.00 0.00 175.17 174.31 1iwu n GLY 19 N 5.48 0.64 3.68 2.66 0.00 0.58 -4.92 105.19 113.32 1iwu n GLY 19 Ca 0.20 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.78 1iwu n GLY 19 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1iwu n TYR 20 N -2.70 2.54 -4.37 1.61 9.36 -0.94 -1.65 117.16 121.01 1iwu n TYR 20 Ca 0.00 -0.10 -0.35 0.00 3.32 0.00 0.00 57.90 60.77 1iwu n TYR 20 Cb 0.00 -2.71 -0.08 0.00 -0.63 0.00 0.00 39.34 35.92 1iwu n TYR 20 CO 0.00 0.00 0.00 0.54 0.22 0.00 0.00 176.86 177.62 1iwu n ARG 21 N 5.63 -1.23 -0.75 2.98 1.74 -1.26 -1.12 116.66 122.65 1iwu n ARG 21 Ca 0.19 0.16 0.00 0.00 -0.77 0.00 0.00 57.85 57.42 1iwu n ARG 21 Cb 0.35 -4.21 0.00 0.00 -1.02 0.00 0.00 32.46 27.59 1iwu n ARG 21 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1iwu n GLY 22 N -1.87 0.84 3.47 -0.13 0.00 -0.66 -5.02 105.19 101.82 1iwu n GLY 22 Ca -0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.48 1iwu n GLY 22 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1iwu s ILE 23 N -3.28 5.06 0.76 -0.61 1.01 -0.27 -4.90 121.20 118.98 1iwu s ILE 23 Ca 0.00 -0.48 -0.13 0.00 0.00 0.00 0.00 60.65 60.04 1iwu s ILE 23 Cb 0.00 -3.70 0.06 0.00 0.01 0.00 0.00 42.46 38.83 1iwu s ILE 23 CO 0.00 -0.12 1.16 -0.94 0.00 0.00 0.00 174.94 175.04 1iwu s SER 24 N 1.67 4.11 0.29 3.58 1.04 -1.26 -0.31 113.70 122.82 1iwu s SER 24 Ca 0.05 2.18 -0.00 0.00 0.48 0.00 0.00 55.95 58.66 1iwu s SER 24 Cb -0.18 -2.57 0.50 0.00 0.10 0.00 0.00 66.02 63.87 1iwu s SER 24 CO 0.09 -2.31 1.91 -0.07 0.98 0.00 0.00 173.24 173.84 1iwu h LEU 25 N -0.71 0.94 -1.30 2.42 3.38 -1.91 -1.39 115.31 116.74 1iwu h LEU 25 Ca -0.46 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.46 1iwu h LEU 25 Cb 1.27 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.81 1iwu h LEU 25 CO 0.49 0.61 -0.17 0.00 0.09 0.00 0.00 178.44 179.46 1iwu h ALA 26 N 1.49 1.42 -0.68 1.53 0.00 -1.91 0.19 119.26 121.30 1iwu h ALA 26 Ca 0.39 -0.24 -0.07 0.00 0.00 0.00 0.00 54.91 54.99 1iwu h ALA 26 Cb 0.17 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.84 1iwu h ALA 26 CO -0.15 0.40 0.14 -0.91 0.00 0.00 0.00 179.25 178.74 1iwu h ASN 27 N 0.25 1.06 -0.32 0.00 2.35 -1.58 -0.69 115.58 116.63 1iwu h ASN 27 Ca 0.05 -0.25 -0.12 0.00 -0.55 0.00 0.00 56.30 55.43 1iwu h ASN 27 Cb 0.45 -0.28 -0.01 0.00 0.05 0.00 0.00 38.32 38.53 1iwu h ASN 27 CO 0.03 1.03 -0.24 -0.50 -1.65 0.00 0.00 177.43 176.11 1iwu h TRP 28 N 1.03 0.93 -0.08 1.19 4.06 -1.00 -1.09 115.95 121.00 1iwu h TRP 28 Ca 0.21 -0.22 -0.00 0.00 2.06 0.00 0.00 58.89 60.94 1iwu h TRP 28 Cb 0.41 -0.22 -0.00 0.00 -1.00 0.00 0.00 29.16 28.35 1iwu h TRP 28 CO 0.03 0.96 0.04 0.52 -3.56 0.00 0.00 178.44 176.44 1iwu h MET 29 N 0.70 0.11 -0.94 0.49 2.86 -0.87 -1.12 114.93 116.17 1iwu h MET 29 Ca 0.09 -0.01 0.06 0.00 -2.06 0.00 0.00 59.70 57.79 1iwu h MET 29 Cb 0.76 -0.02 -0.06 0.00 0.06 0.00 0.00 31.60 32.33 1iwu h MET 29 CO 0.06 0.15 0.59 0.00 1.06 0.00 0.00 176.91 178.78 1iwu h LEU 31 N 1.08 -0.25 -1.08 0.00 5.85 -0.99 -2.30 115.31 117.62 1iwu h LEU 31 Ca 0.41 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 59.10 1iwu h LEU 31 Cb 0.17 0.06 -0.04 0.00 0.37 0.00 0.00 40.66 41.22 1iwu h LEU 31 CO -0.17 -0.13 0.56 0.00 -0.34 0.00 0.00 178.44 178.36 1iwu h ALA 32 N 0.43 1.32 -0.04 1.25 0.00 -0.91 0.12 119.26 121.43 1iwu h ALA 32 Ca -0.03 -0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.81 1iwu h ALA 32 Cb 0.26 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1iwu h ALA 32 CO 0.05 0.60 -0.02 -0.22 0.00 0.00 0.00 179.25 179.67 1iwu h LYS 33 N 1.21 -0.01 0.00 0.00 3.11 -0.74 -1.87 116.57 118.27 1iwu h LYS 33 Ca 0.32 0.00 -0.24 0.00 -2.81 0.00 0.00 60.65 57.93 1iwu h LYS 33 Cb -0.10 0.00 -0.03 0.00 -1.00 0.00 0.00 32.23 31.10 1iwu h LYS 33 CO -0.07 -0.01 -1.21 -1.49 -2.81 0.00 0.00 179.45 173.86 1iwu h TRP 34 N -0.01 0.02 -0.13 1.91 4.06 -1.25 -0.15 115.95 120.39 1iwu h TRP 34 Ca 0.02 -0.01 -0.02 0.00 2.06 0.00 0.00 58.89 60.94 1iwu h TRP 34 Cb 0.05 -0.00 -0.01 0.00 -1.00 0.00 0.00 29.16 28.20 1iwu h TRP 34 CO -0.11 1.01 0.01 0.93 -3.56 0.00 0.00 178.44 176.72 1iwu h GLU 35 N 0.00 0.23 0.00 0.49 4.39 -0.99 -3.42 114.58 115.28 1iwu h GLU 35 Ca -0.09 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.54 1iwu h GLU 35 Cb 1.85 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 30.47 1iwu h GLU 35 CO 0.12 0.44 0.00 -1.13 -1.16 0.00 0.00 179.01 177.28 1iwu n SER 36 N -4.80 0.08 -2.38 1.42 3.41 -0.73 -4.83 113.62 105.79 1iwu n SER 36 Ca -0.05 -0.58 -0.19 0.00 -0.26 0.00 0.00 58.87 57.79 1iwu n SER 36 Cb 0.19 0.06 0.01 0.00 -0.26 0.00 0.00 64.21 64.22 1iwu n SER 36 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1iwu n GLY 37 N 0.06 -0.36 2.33 5.00 0.00 -0.07 -2.57 105.19 109.58 1iwu n GLY 37 Ca 0.00 -0.06 -0.15 0.00 0.00 0.00 0.00 46.02 45.82 1iwu n GLY 37 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 1iwu n TYR 38 N -4.21 -0.79 -3.84 1.61 4.01 -1.11 -4.76 117.16 108.07 1iwu n TYR 38 Ca -0.15 0.05 -0.36 0.00 -0.16 0.00 0.00 57.90 57.29 1iwu n TYR 38 Cb 0.63 -3.13 -0.13 0.00 -0.31 0.00 0.00 39.34 36.40 1iwu n TYR 38 CO 0.00 0.00 0.00 1.21 -0.46 0.00 0.00 176.86 177.61 1iwu s ASN 39 N -2.41 4.71 0.41 7.72 2.47 -1.06 -1.21 114.94 125.56 1iwu s ASN 39 Ca 0.03 -0.54 0.22 0.00 0.42 0.00 0.00 52.86 53.00 1iwu s ASN 39 Cb -0.01 -1.80 0.67 0.00 -1.45 0.00 0.00 41.25 38.65 1iwu s ASN 39 CO 0.04 -0.09 1.72 0.71 -3.72 0.00 0.00 177.10 175.75 1iwu h THR 40 N 5.80 0.56 -0.01 -5.21 1.35 -1.46 -3.15 112.91 110.78 1iwu h THR 40 Ca -0.36 -1.36 0.00 0.00 -0.55 0.00 0.00 66.41 64.14 1iwu h THR 40 Cb 1.14 1.94 0.00 0.00 -1.73 0.00 0.00 68.15 69.50 1iwu h THR 40 CO 0.60 0.26 -0.30 -2.11 -0.25 0.00 0.00 175.52 173.72 1iwu n ARG 41 N -3.31 1.17 -1.72 4.72 1.85 -1.26 -4.15 116.66 113.96 1iwu n ARG 41 Ca 0.01 -0.84 -0.42 0.00 -1.00 0.00 0.00 57.85 55.59 1iwu n ARG 41 Cb 0.51 -1.48 -0.03 0.00 -1.05 0.00 0.00 32.46 30.41 1iwu n ARG 41 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1iwu n ALA 42 N -0.18 2.60 -2.53 2.89 0.00 -1.24 -4.77 120.51 117.29 1iwu n ALA 42 Ca 0.12 0.40 -0.24 0.00 0.00 0.00 0.00 53.44 53.72 1iwu n ALA 42 Cb 0.41 -2.49 -0.14 0.00 0.00 0.00 0.00 19.45 17.24 1iwu n ALA 42 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1iwu s THR 43 N 0.89 1.53 -0.10 0.00 -4.23 -1.26 0.25 115.64 112.72 1iwu s THR 43 Ca 0.73 -1.17 -0.01 0.00 -1.18 0.00 0.00 61.69 60.05 1iwu s THR 43 Cb -0.52 -1.35 0.03 0.00 1.34 0.00 0.00 72.50 72.00 1iwu s THR 43 CO 0.36 0.14 -0.00 0.20 -0.54 0.00 0.00 174.62 174.78 1iwu s ASN 44 N -1.22 1.91 0.03 3.99 0.01 -0.31 -4.98 114.94 114.37 1iwu s ASN 44 Ca 0.06 -0.25 -0.25 0.00 -0.71 0.00 0.00 52.86 51.71 1iwu s ASN 44 Cb -0.09 -0.52 -0.05 0.00 0.41 0.00 0.00 41.25 41.00 1iwu s ASN 44 CO 0.02 -0.21 0.78 -0.47 -1.51 0.00 0.00 177.10 175.71 1iwu s TYR 45 N 1.92 3.71 -0.60 2.20 5.04 -1.26 -0.58 117.35 127.78 1iwu s TYR 45 Ca 0.04 1.47 -0.11 0.00 -2.44 0.00 0.00 57.07 56.03 1iwu s TYR 45 Cb -0.13 -2.85 0.15 0.00 0.35 0.00 0.00 41.96 39.48 1iwu s TYR 45 CO -0.06 0.22 0.50 -0.80 -1.34 0.00 0.00 175.55 174.07 1iwu s ASN 46 N 0.14 6.02 0.52 4.32 0.01 0.16 -4.92 114.94 121.18 1iwu s ASN 46 Ca 0.40 -2.21 0.16 0.00 -0.71 0.00 0.00 52.86 50.49 1iwu s ASN 46 Cb -0.20 -2.09 1.26 0.00 0.41 0.00 0.00 41.25 40.63 1iwu s ASN 46 CO 0.23 -0.66 2.14 0.00 -1.51 0.00 0.00 177.10 177.30 1iwu h ALA 47 N 8.19 2.01 -0.50 0.60 0.00 -1.95 0.52 119.26 128.12 1iwu h ALA 47 Ca -0.12 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 54.82 1iwu h ALA 47 Cb 1.05 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.80 1iwu h ALA 47 CO 0.85 -0.01 0.27 0.78 0.00 0.00 0.00 179.25 181.15 1iwu h GLY 48 N 0.02 0.70 0.00 0.00 0.00 -1.94 -3.30 103.07 98.55 1iwu h GLY 48 Ca 0.02 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.15 1iwu h GLY 48 CO -0.00 0.15 0.00 2.09 0.00 0.00 0.00 176.54 178.78 1iwu n ASP 49 N -4.85 1.66 -0.65 0.19 5.75 -1.06 -5.01 116.55 112.57 1iwu n ASP 49 Ca 0.04 -1.80 -0.08 0.00 -0.01 0.00 0.00 54.79 52.93 1iwu n ASP 49 Cb 0.10 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.16 1iwu n ASP 49 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 1iwu n ARG 50 N -0.40 -1.11 -2.79 0.11 1.74 0.15 -4.78 116.66 109.57 1iwu n ARG 50 Ca 0.00 0.73 -0.20 0.00 -0.77 0.00 0.00 57.85 57.61 1iwu n ARG 50 Cb 0.27 -4.78 0.05 0.00 -1.02 0.00 0.00 32.46 26.98 1iwu n ARG 50 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 1iwu s SER 51 N -2.52 5.16 0.03 0.55 1.04 -1.21 -4.48 113.70 112.27 1iwu s SER 51 Ca 0.00 -0.33 0.02 0.00 0.48 0.00 0.00 55.95 56.11 1iwu s SER 51 Cb 0.00 -0.44 -0.02 0.00 0.10 0.00 0.00 66.02 65.66 1iwu s SER 51 CO 0.00 -1.23 -0.06 -0.89 0.98 0.00 0.00 173.24 172.04 1iwu s THR 52 N -2.72 0.41 -0.10 2.02 2.01 -1.26 -0.67 115.64 115.33 1iwu s THR 52 Ca 0.59 -0.83 -0.05 0.00 0.31 0.00 0.00 61.69 61.71 1iwu s THR 52 Cb -0.08 -0.46 -0.04 0.00 0.01 0.00 0.00 72.50 71.92 1iwu s THR 52 CO 0.38 -0.29 0.10 -1.81 -0.69 0.00 0.00 174.62 172.31 1iwu s ASP 53 N -1.20 6.03 -0.07 3.53 1.01 0.25 -1.33 116.67 124.90 1iwu s ASP 53 Ca -0.08 0.36 0.03 0.00 0.71 0.00 0.00 52.55 53.57 1iwu s ASP 53 Cb -0.08 -1.88 0.01 0.00 1.01 0.00 0.00 42.92 41.98 1iwu s ASP 53 CO 0.00 0.39 -0.16 -0.31 0.21 0.00 0.00 175.17 175.30 1iwu s TYR 54 N -1.00 1.75 0.00 4.23 1.51 -0.24 -1.16 117.35 122.43 1iwu s TYR 54 Ca 0.15 -0.63 0.00 0.00 -1.01 0.00 0.00 57.07 55.58 1iwu s TYR 54 Cb -0.12 -1.22 0.00 0.00 -0.11 0.00 0.00 41.96 40.51 1iwu s TYR 54 CO 0.04 -0.28 0.00 0.41 -1.11 0.00 0.00 175.55 174.61 1iwu n GLY 55 N 3.58 -1.12 0.19 0.71 0.00 0.14 -1.87 105.19 106.81 1iwu n GLY 55 Ca -0.21 -1.23 0.02 0.00 0.00 0.00 0.00 46.02 44.60 1iwu n GLY 55 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1iwu h ILE 56 N 0.00 1.27 -0.11 -0.61 2.10 -1.71 -1.89 117.51 116.56 1iwu h ILE 56 Ca 0.00 -1.30 0.00 0.00 1.08 0.00 0.00 64.86 64.64 1iwu h ILE 56 Cb 0.00 1.69 0.00 0.00 -1.09 0.00 0.00 36.82 37.42 1iwu h ILE 56 CO 0.00 0.37 0.00 0.49 -1.08 0.00 0.00 178.15 177.93 1iwu n PHE 57 N -4.09 0.12 -3.71 2.19 3.72 -1.26 -4.06 117.46 110.37 1iwu n PHE 57 Ca -0.02 -0.07 -0.29 0.00 -0.05 0.00 0.00 57.45 57.02 1iwu n PHE 57 Cb 0.41 -0.00 0.04 0.00 -0.94 0.00 0.00 39.48 38.99 1iwu n PHE 57 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1iwu n GLN 58 N 1.15 -1.85 -2.78 -1.08 1.13 -0.71 -4.92 117.38 108.32 1iwu n GLN 58 Ca 0.13 0.48 -0.41 0.00 -1.94 0.00 0.00 57.00 55.26 1iwu n GLN 58 Cb 0.51 -4.33 -0.04 0.00 0.11 0.00 0.00 30.24 26.49 1iwu n GLN 58 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1iwu s ILE 59 N -3.55 4.68 0.08 5.09 1.01 -0.78 -4.42 121.20 123.31 1iwu s ILE 59 Ca 0.37 1.96 -0.19 0.00 0.00 0.00 0.00 60.65 62.79 1iwu s ILE 59 Cb -0.13 -4.27 -0.07 0.00 0.01 0.00 0.00 42.46 38.00 1iwu s ILE 59 CO 0.86 0.27 0.58 0.21 0.00 0.00 0.00 174.94 176.86 1iwu s ASN 60 N 0.34 7.06 0.22 3.58 3.84 -1.26 -1.08 114.94 127.64 1iwu s ASN 60 Ca 0.47 1.27 0.24 0.00 0.21 0.00 0.00 52.86 55.04 1iwu s ASN 60 Cb -0.22 -2.36 0.92 0.00 -0.55 0.00 0.00 41.25 39.04 1iwu s ASN 60 CO 0.28 0.26 1.73 -1.54 -2.79 0.00 0.00 177.10 175.03 1iwu n SER 61 N 1.64 0.66 0.04 -4.21 3.41 -0.44 -2.27 113.62 112.45 1iwu n SER 61 Ca -0.10 0.63 -0.07 0.00 -0.26 0.00 0.00 58.87 59.07 1iwu n SER 61 Cb 0.51 -0.78 0.10 0.00 -0.26 0.00 0.00 64.21 63.77 1iwu n SER 61 CO 0.00 0.00 0.00 -0.09 -0.16 0.00 0.00 175.04 174.79 1iwu h ARG 62 N 0.00 0.43 0.00 4.33 2.43 -1.83 -3.39 114.38 116.35 1iwu h ARG 62 Ca 0.00 -0.26 -0.03 0.00 -0.81 0.00 0.00 59.98 58.87 1iwu h ARG 62 Cb 0.47 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.04 1iwu h ARG 62 CO 0.00 0.86 -1.15 0.98 -1.51 0.00 0.00 179.97 179.15 1iwu n TYR 63 N -3.94 0.00 -0.09 2.20 4.19 -1.23 -1.10 117.16 117.19 1iwu n TYR 63 Ca -0.03 0.00 -0.12 0.00 3.31 0.00 0.00 57.90 61.07 1iwu n TYR 63 Cb 0.59 -0.10 -0.09 0.00 0.49 0.00 0.00 39.34 40.23 1iwu n TYR 63 CO 0.00 0.00 0.00 0.91 0.91 0.00 0.00 176.86 178.68 1iwu n TRP 64 N -1.97 0.00 -4.04 2.98 7.02 -0.96 -0.87 117.44 119.60 1iwu n TRP 64 Ca -0.03 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.37 1iwu n TRP 64 Cb 0.45 -0.72 -0.10 0.00 -2.42 0.00 0.00 31.31 28.52 1iwu n TRP 64 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 1iwu s ASN 66 N -2.26 6.41 0.00 0.00 2.47 -0.41 -4.53 114.94 116.61 1iwu s ASN 66 Ca -0.03 0.48 0.05 0.00 0.42 0.00 0.00 52.86 53.78 1iwu s ASN 66 Cb -0.00 -2.24 0.10 0.00 -1.45 0.00 0.00 41.25 37.66 1iwu s ASN 66 CO -0.06 -0.13 0.89 -0.90 -3.72 0.00 0.00 177.10 173.18 1iwu n ASP 67 N 4.79 1.94 0.00 -4.21 5.68 -1.26 -1.12 116.55 122.36 1iwu n ASP 67 Ca -0.08 -1.60 0.00 0.00 -0.50 0.00 0.00 54.79 52.62 1iwu n ASP 67 Cb 0.51 -0.05 0.00 0.00 -1.14 0.00 0.00 41.12 40.43 1iwu n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1iwu n GLY 68 N 0.17 2.77 0.26 6.12 0.00 -1.26 -4.73 105.19 108.51 1iwu n GLY 68 Ca 0.04 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.09 1iwu n GLY 68 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1iwu n LYS 69 N -1.22 1.66 -3.60 1.61 2.85 -1.26 -4.94 118.16 113.25 1iwu n LYS 69 Ca 0.00 -1.38 -0.39 0.00 -1.05 0.00 0.00 58.31 55.50 1iwu n LYS 69 Cb 0.00 -1.11 -0.11 0.00 -0.65 0.00 0.00 35.03 33.16 1iwu n LYS 69 CO 0.00 0.00 0.00 0.99 -0.05 0.00 0.00 177.40 178.34 1iwu s THR 70 N -0.77 5.13 0.23 0.58 2.01 -1.26 -4.93 115.64 116.62 1iwu s THR 70 Ca 0.09 -0.03 -0.30 0.00 0.31 0.00 0.00 61.69 61.76 1iwu s THR 70 Cb 0.05 -3.51 -0.10 0.00 0.01 0.00 0.00 72.50 68.95 1iwu s THR 70 CO 0.07 0.17 1.45 -2.16 -0.69 0.00 0.00 174.62 173.46 1iwu s PRO 71 N 1.72 4.27 -0.22 4.92 0.04 -1.26 -2.71 135.00 141.76 1iwu s PRO 71 Ca 0.06 2.29 0.00 0.00 0.04 0.00 0.00 61.00 63.39 1iwu s PRO 71 Cb -0.16 -3.12 0.00 0.00 0.04 0.00 0.00 34.50 31.25 1iwu s PRO 71 CO 0.10 -0.43 0.00 0.41 0.04 0.00 0.00 177.00 177.11 1iwu n GLY 72 N 2.44 0.50 3.85 0.56 0.00 -1.26 -4.95 105.19 106.33 1iwu n GLY 72 Ca 0.08 -0.20 -0.32 0.00 0.00 0.00 0.00 46.02 45.58 1iwu n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iwu s ALA 73 N -1.82 3.00 0.47 4.61 0.00 -1.10 -5.04 121.76 121.88 1iwu s ALA 73 Ca 0.00 0.07 0.01 0.00 0.00 0.00 0.00 51.96 52.04 1iwu s ALA 73 Cb 0.00 -3.12 -0.00 0.00 0.00 0.00 0.00 23.12 20.00 1iwu s ALA 73 CO 0.00 -0.63 0.03 1.33 0.00 0.00 0.00 175.76 176.50 1iwu n VAL 74 N -2.35 0.00 -3.17 0.00 0.24 -0.26 -5.01 118.33 107.78 1iwu n VAL 74 Ca 0.07 -2.34 -0.22 0.00 -2.04 0.00 0.00 64.34 59.81 1iwu n VAL 74 Cb 0.54 0.56 -0.06 0.00 -1.47 0.00 0.00 33.84 33.40 1iwu n VAL 74 CO 0.00 0.00 0.00 -3.20 -2.14 0.00 0.00 176.83 171.49 1iwu n ASN 75 N -1.36 -0.37 0.21 -1.34 5.15 -1.17 -3.46 115.26 112.93 1iwu n ASN 75 Ca -0.17 -2.70 0.07 0.00 -0.60 0.00 0.00 54.58 51.18 1iwu n ASN 75 Cb 0.62 -0.31 0.45 0.00 -0.53 0.00 0.00 39.78 40.01 1iwu n ASN 75 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1iwu h ALA 76 N 4.34 1.16 0.00 5.20 0.00 -0.97 -0.90 119.26 128.09 1iwu h ALA 76 Ca 0.09 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1iwu h ALA 76 Cb 0.91 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.65 1iwu h ALA 76 CO 0.42 0.38 0.00 0.00 0.00 0.00 0.00 179.25 180.04 1iwu n HIS 78 N -1.23 -1.49 -4.04 0.00 1.44 -0.34 -4.95 115.22 104.61 1iwu n HIS 78 Ca 0.16 0.16 -0.09 0.00 -2.01 0.00 0.00 57.72 55.95 1iwu n HIS 78 Cb 0.21 -2.83 -0.11 0.00 0.12 0.00 0.00 29.99 27.38 1iwu n HIS 78 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 1iwu s LEU 79 N -7.17 2.35 0.39 2.39 1.43 -1.26 -5.07 118.68 111.74 1iwu s LEU 79 Ca 0.45 -0.72 -0.27 0.00 -1.03 0.00 0.00 54.13 52.56 1iwu s LEU 79 Cb -0.24 0.09 -0.09 0.00 0.03 0.00 0.00 46.19 45.98 1iwu s LEU 79 CO 0.96 -0.41 1.37 -0.55 0.23 0.00 0.00 176.35 177.95 1iwu s SER 80 N -2.12 6.34 0.63 2.29 0.15 -1.26 -1.28 113.70 118.45 1iwu s SER 80 Ca -0.05 2.80 0.38 0.00 0.70 0.00 0.00 55.95 59.78 1iwu s SER 80 Cb -0.02 -2.65 2.15 0.00 -1.71 0.00 0.00 66.02 63.78 1iwu s SER 80 CO -0.04 -0.84 2.31 0.00 1.20 0.00 0.00 173.24 175.87 1iwu h SER 82 N 0.00 0.49 0.28 0.00 0.87 -1.90 -1.11 113.55 112.17 1iwu h SER 82 Ca -0.00 0.03 -0.01 0.00 -1.23 0.00 0.00 61.79 60.58 1iwu h SER 82 Cb 0.03 -0.07 -0.00 0.00 -0.44 0.00 0.00 62.40 61.91 1iwu h SER 82 CO 0.00 0.26 -0.03 0.00 -0.53 0.00 0.00 176.83 176.53 1iwu h ALA 83 N 1.63 1.15 -0.40 6.23 0.00 -1.37 -1.80 119.26 124.70 1iwu h ALA 83 Ca 0.39 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.27 1iwu h ALA 83 Cb 0.76 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1iwu h ALA 83 CO -0.14 0.04 0.00 1.28 0.00 0.00 0.00 179.25 180.43 1iwu n LEU 84 N -3.35 2.44 -0.03 0.00 4.77 -0.42 -3.52 117.00 116.89 1iwu n LEU 84 Ca -0.02 -1.23 0.05 0.00 -0.03 0.00 0.00 56.01 54.78 1iwu n LEU 84 Cb 0.16 -0.33 0.06 0.00 -2.33 0.00 0.00 43.42 40.98 1iwu n LEU 84 CO 0.25 0.54 0.53 0.18 -1.33 0.00 0.00 177.39 177.56 1iwu n LEU 85 N 0.67 2.14 -4.83 2.23 4.77 -0.68 -3.45 117.00 117.85 1iwu n LEU 85 Ca 0.14 -2.48 -0.32 0.00 -0.03 0.00 0.00 56.01 53.32 1iwu n LEU 85 Cb 0.42 -0.19 -0.02 0.00 -2.33 0.00 0.00 43.42 41.29 1iwu n LEU 85 CO 0.11 0.59 0.69 -1.10 -1.33 0.00 0.00 177.39 176.35 1iwu s GLN 86 N -1.84 3.78 0.23 3.23 -0.21 -1.23 -4.55 119.66 119.06 1iwu s GLN 86 Ca 0.14 1.04 -0.03 0.00 0.02 0.00 0.00 55.36 56.53 1iwu s GLN 86 Cb 0.13 -2.11 0.23 0.00 1.00 0.00 0.00 33.01 32.26 1iwu s GLN 86 CO 0.01 -0.42 1.64 -0.44 -2.12 0.00 0.00 175.29 173.97 1iwu h ASP 87 N 0.82 0.72 -3.08 5.90 5.19 -1.93 -3.41 116.42 120.63 1iwu h ASP 87 Ca -0.47 -0.26 -0.57 0.00 -0.62 0.00 0.00 57.03 55.11 1iwu h ASP 87 Cb 1.20 -0.20 -0.05 0.00 0.18 0.00 0.00 39.33 40.46 1iwu h ASP 87 CO 0.60 0.93 0.76 0.21 -3.12 0.00 0.00 179.24 178.63 1iwu s ASN 88 N -6.77 7.09 -0.07 6.45 3.84 -1.26 -4.89 114.94 119.33 1iwu s ASN 88 Ca -0.09 1.53 0.15 0.00 0.21 0.00 0.00 52.86 54.67 1iwu s ASN 88 Cb 0.13 -2.54 0.56 0.00 -0.55 0.00 0.00 41.25 38.85 1iwu s ASN 88 CO 0.83 -0.63 1.45 2.30 -2.79 0.00 0.00 177.10 178.25 1iwu n ILE 89 N 5.09 1.30 -0.07 -5.21 -5.35 -1.26 -4.49 119.36 109.38 1iwu n ILE 89 Ca 0.12 -0.90 -0.07 0.00 -0.27 0.00 0.00 62.75 61.63 1iwu n ILE 89 Cb 0.46 0.12 -0.01 0.00 -1.74 0.00 0.00 39.64 38.47 1iwu n ILE 89 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1iwu h ALA 90 N 3.88 0.25 -0.65 -1.28 0.00 -1.95 0.63 119.26 120.14 1iwu h ALA 90 Ca 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 1iwu h ALA 90 Cb 1.11 0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.97 1iwu h ALA 90 CO 0.15 -0.39 0.15 -0.44 0.00 0.00 0.00 179.25 178.71 1iwu h ASP 91 N 0.11 0.96 -0.62 0.00 3.32 -1.87 -0.58 116.42 117.75 1iwu h ASP 91 Ca 0.12 -0.20 -0.03 0.00 0.02 0.00 0.00 57.03 56.94 1iwu h ASP 91 Cb 0.15 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.42 1iwu h ASP 91 CO -0.19 0.94 0.26 0.00 -1.72 0.00 0.00 179.24 178.53 1iwu h ALA 92 N 1.18 0.80 -0.44 3.45 0.00 -1.68 -0.60 119.26 121.97 1iwu h ALA 92 Ca 0.20 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 54.92 1iwu h ALA 92 Cb 0.36 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 1iwu h ALA 92 CO 0.00 0.41 0.16 0.28 0.00 0.00 0.00 179.25 180.10 1iwu h VAL 93 N 0.86 1.21 -0.85 0.00 2.07 -0.51 0.15 116.25 119.19 1iwu h VAL 93 Ca 0.21 -0.68 0.05 0.00 0.82 0.00 0.00 66.70 67.09 1iwu h VAL 93 Cb 0.18 0.83 -0.06 0.00 -1.52 0.00 0.00 31.29 30.72 1iwu h VAL 93 CO -0.02 0.25 0.53 0.00 0.02 0.00 0.00 177.57 178.35 1iwu h ALA 94 N 1.01 1.14 -0.37 1.67 0.00 -0.84 0.55 119.26 122.43 1iwu h ALA 94 Ca 0.15 -0.02 -0.14 0.00 0.00 0.00 0.00 54.91 54.90 1iwu h ALA 94 Cb 0.23 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1iwu h ALA 94 CO -0.01 0.31 -0.31 0.00 0.00 0.00 0.00 179.25 179.24 1iwu h ALA 96 N 0.77 1.43 -0.76 0.00 0.00 -0.29 -0.69 119.26 119.72 1iwu h ALA 96 Ca 0.07 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.88 1iwu h ALA 96 Cb 0.90 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1iwu h ALA 96 CO 0.08 0.46 0.25 0.87 0.00 0.00 0.00 179.25 180.91 1iwu h LYS 97 N 1.15 1.16 -0.45 0.00 1.57 -0.69 -2.63 116.57 116.68 1iwu h LYS 97 Ca 0.39 -0.24 0.01 0.00 -1.87 0.00 0.00 60.65 58.94 1iwu h LYS 97 Cb 0.09 -0.17 -0.02 0.00 0.08 0.00 0.00 32.23 32.20 1iwu h LYS 97 CO -0.13 0.98 0.29 -0.09 -0.57 0.00 0.00 179.45 179.92 1iwu h ARG 98 N 1.12 0.56 -0.37 3.15 9.65 -0.32 -2.32 114.38 125.84 1iwu h ARG 98 Ca 0.25 -0.03 0.07 0.00 -1.10 0.00 0.00 59.98 59.17 1iwu h ARG 98 Cb 0.29 -0.13 -0.07 0.00 -1.39 0.00 0.00 29.97 28.67 1iwu h ARG 98 CO -0.01 0.37 -0.10 0.28 2.80 0.00 0.00 179.97 183.32 1iwu h VAL 99 N 0.58 0.62 -0.00 0.20 2.07 -0.92 -2.30 116.25 116.49 1iwu h VAL 99 Ca 0.17 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.69 1iwu h VAL 99 Cb -0.04 0.62 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1iwu h VAL 99 CO -0.05 0.00 0.00 1.33 0.02 0.00 0.00 177.57 178.87 1iwu n VAL 100 N -5.29 0.00 0.81 2.57 0.24 -1.01 -1.83 118.33 113.82 1iwu n VAL 100 Ca 0.02 -0.05 0.13 0.00 -2.04 0.00 0.00 64.34 62.40 1iwu n VAL 100 Cb 0.21 -0.30 0.52 0.00 -1.47 0.00 0.00 33.84 32.80 1iwu n VAL 100 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 1iwu n ARG 101 N -0.76 0.10 -2.10 7.34 1.74 -0.87 -4.31 116.66 117.80 1iwu n ARG 101 Ca 0.23 0.11 -0.30 0.00 -0.77 0.00 0.00 57.85 57.12 1iwu n ARG 101 Cb 0.16 -1.62 0.01 0.00 -1.02 0.00 0.00 32.46 29.98 1iwu n ARG 101 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 1iwu s ASP 102 N -3.59 6.22 0.29 0.55 1.11 -0.76 -4.97 116.67 115.52 1iwu s ASP 102 Ca 0.12 1.26 0.02 0.00 0.18 0.00 0.00 52.55 54.14 1iwu s ASP 102 Cb 0.16 -2.39 0.70 0.00 1.07 0.00 0.00 42.92 42.46 1iwu s ASP 102 CO 0.53 -0.79 1.67 -0.65 1.18 0.00 0.00 175.17 177.11 1iwu h PRO 103 N -0.16 0.28 0.00 8.23 0.11 -1.87 -1.51 132.00 137.08 1iwu h PRO 103 Ca -0.45 -0.02 -0.01 0.00 0.11 0.00 0.00 66.00 65.63 1iwu h PRO 103 Cb 1.20 -0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.24 1iwu h PRO 103 CO 0.62 0.19 -0.07 1.96 -0.21 0.00 0.00 178.00 180.49 1iwu h GLN 104 N 0.29 0.00 0.00 1.05 4.20 -1.91 -3.48 115.11 115.26 1iwu h GLN 104 Ca 0.54 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.25 1iwu h GLN 104 Cb 1.06 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.84 1iwu h GLN 104 CO -0.59 0.07 0.00 0.41 -0.67 0.00 0.00 178.83 178.05 1iwu n GLY 105 N -0.46 2.90 0.09 3.46 0.00 -0.57 -2.00 105.19 108.61 1iwu n GLY 105 Ca -0.01 -0.23 0.10 0.00 0.00 0.00 0.00 46.02 45.89 1iwu n GLY 105 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1iwu n ILE 106 N 0.00 0.90 0.25 -0.61 3.06 -1.26 -1.71 119.36 119.98 1iwu n ILE 106 Ca 0.00 0.25 0.06 0.00 -2.50 0.00 0.00 62.75 60.57 1iwu n ILE 106 Cb 0.00 -1.14 0.29 0.00 0.54 0.00 0.00 39.64 39.33 1iwu n ILE 106 CO 0.00 0.00 0.00 0.54 -2.50 0.00 0.00 176.55 174.59 1iwu n ARG 107 N -2.02 0.06 -0.09 9.51 1.74 -0.85 -2.65 116.66 122.36 1iwu n ARG 107 Ca 0.02 0.44 0.16 0.00 -0.77 0.00 0.00 57.85 57.71 1iwu n ARG 107 Cb 0.20 -1.65 0.57 0.00 -1.02 0.00 0.00 32.46 30.56 1iwu n ARG 107 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1iwu h ALA 108 N 2.19 2.23 -2.41 7.54 0.00 -1.49 -3.38 119.26 123.94 1iwu h ALA 108 Ca 0.00 -0.01 -0.63 0.00 0.00 0.00 0.00 54.91 54.27 1iwu h ALA 108 Cb 0.14 -0.03 -0.14 0.00 0.00 0.00 0.00 17.79 17.76 1iwu h ALA 108 CO 0.00 -0.40 0.04 -1.58 0.00 0.00 0.00 179.25 177.32 1iwu s TRP 109 N -5.27 3.18 0.40 0.00 0.51 -1.08 -4.96 118.94 111.72 1iwu s TRP 109 Ca -0.07 0.33 0.08 0.00 -2.12 0.00 0.00 56.10 54.33 1iwu s TRP 109 Cb 0.20 -2.99 0.86 0.00 -0.81 0.00 0.00 33.47 30.73 1iwu s TRP 109 CO 0.75 -0.54 2.01 0.28 -0.51 0.00 0.00 176.95 178.94 1iwu h VAL 110 N 5.60 1.03 -0.51 4.03 2.07 -1.89 -1.57 116.25 125.02 1iwu h VAL 110 Ca -0.27 -0.20 0.01 0.00 0.82 0.00 0.00 66.70 67.06 1iwu h VAL 110 Cb 1.12 0.38 -0.03 0.00 -1.52 0.00 0.00 31.29 31.24 1iwu h VAL 110 CO 0.79 0.11 0.34 0.00 0.02 0.00 0.00 177.57 178.83 1iwu h ALA 111 N 1.68 1.67 -0.49 1.67 0.00 -1.94 -0.76 119.26 121.09 1iwu h ALA 111 Ca 0.24 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 1iwu h ALA 111 Cb 0.20 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.77 1iwu h ALA 111 CO -0.07 0.30 0.12 2.35 0.00 0.00 0.00 179.25 181.95 1iwu h TRP 112 N 0.66 0.82 -0.77 0.00 7.01 -1.60 0.10 115.95 122.17 1iwu h TRP 112 Ca 0.19 -0.10 -0.01 0.00 2.11 0.00 0.00 58.89 61.09 1iwu h TRP 112 Cb -0.03 -0.23 -0.04 0.00 -2.10 0.00 0.00 29.16 26.76 1iwu h TRP 112 CO -0.00 0.74 0.45 0.00 -2.79 0.00 0.00 178.44 176.84 1iwu h ARG 113 N 0.67 1.05 -0.35 2.65 3.08 -1.22 0.30 114.38 120.55 1iwu h ARG 113 Ca 0.15 -0.10 -0.12 0.00 0.07 0.00 0.00 59.98 59.98 1iwu h ARG 113 Cb 0.33 -0.22 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 1iwu h ARG 113 CO 0.00 0.75 -0.26 -0.91 -1.07 0.00 0.00 179.97 178.48 1iwu h ASN 114 N 1.05 0.83 0.00 7.04 2.35 -0.91 -3.35 115.58 122.59 1iwu h ASN 114 Ca 0.27 -0.44 0.00 0.00 -0.55 0.00 0.00 56.30 55.58 1iwu h ASN 114 Cb -0.02 -0.23 0.00 0.00 0.05 0.00 0.00 38.32 38.12 1iwu h ASN 114 CO -0.05 1.10 -0.33 0.54 -1.65 0.00 0.00 177.43 177.04 1iwu n ARG 115 N -4.22 4.91 0.00 0.81 5.12 -0.00 -4.86 116.66 118.41 1iwu n ARG 115 Ca -0.03 -0.01 0.00 0.00 -1.93 0.00 0.00 57.85 55.89 1iwu n ARG 115 Cb 0.46 -0.73 0.00 0.00 -1.16 0.00 0.00 32.46 31.03 1iwu n ARG 115 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1iwu n GLN 117 N -2.17 2.50 -1.46 0.00 7.27 -0.08 -2.31 117.38 121.14 1iwu n GLN 117 Ca 0.00 0.89 -0.16 0.00 0.07 0.00 0.00 57.00 57.81 1iwu n GLN 117 Cb 0.24 -2.66 -0.07 0.00 2.41 0.00 0.00 30.24 30.16 1iwu n GLN 117 CO 0.00 0.00 0.00 0.09 0.07 0.00 0.00 177.06 177.22 1iwu n ASN 118 N 2.58 -5.00 -4.74 1.69 3.02 -1.26 -4.95 115.26 106.60 1iwu n ASN 118 Ca 0.11 0.39 -0.23 0.00 -0.03 0.00 0.00 54.58 54.82 1iwu n ASN 118 Cb 0.34 -3.89 -0.07 0.00 -0.61 0.00 0.00 39.78 35.56 1iwu n ASN 118 CO 0.00 0.00 0.00 -0.13 -2.62 0.00 0.00 177.26 174.51 1iwu s ARG 119 N -3.31 2.32 -0.53 3.52 0.52 -0.98 -5.08 118.95 115.41 1iwu s ARG 119 Ca 0.00 -1.64 -0.26 0.00 -0.52 0.00 0.00 55.73 53.31 1iwu s ARG 119 Cb 0.00 -2.12 0.03 0.00 0.52 0.00 0.00 34.95 33.39 1iwu s ARG 119 CO 0.00 0.03 1.00 0.34 0.02 0.00 0.00 175.30 176.69 1iwu s ASP 120 N -3.87 6.42 -0.05 0.23 -1.08 -1.26 -4.88 116.67 112.18 1iwu s ASP 120 Ca 0.39 -0.08 0.14 0.00 -0.52 0.00 0.00 52.55 52.48 1iwu s ASP 120 Cb -0.01 -2.47 0.45 0.00 -1.46 0.00 0.00 42.92 39.43 1iwu s ASP 120 CO 0.23 -1.24 1.37 1.33 0.52 0.00 0.00 175.17 177.38 1iwu n VAL 121 N 6.40 1.34 0.06 1.11 0.24 -1.26 -4.64 118.33 121.58 1iwu n VAL 121 Ca 0.05 -1.18 0.12 0.00 -2.04 0.00 0.00 64.34 61.29 1iwu n VAL 121 Cb 0.48 0.32 0.59 0.00 -1.47 0.00 0.00 33.84 33.76 1iwu n VAL 121 CO 0.00 0.00 0.00 0.03 -2.14 0.00 0.00 176.83 174.72 1iwu h ARG 122 N 2.57 0.17 -0.22 7.34 3.08 -1.94 -2.65 114.38 122.74 1iwu h ARG 122 Ca 0.00 -0.01 0.03 0.00 0.07 0.00 0.00 59.98 60.07 1iwu h ARG 122 Cb 0.99 -0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.99 1iwu h ARG 122 CO 0.07 0.11 0.15 -0.56 -1.07 0.00 0.00 179.97 178.68 1iwu h GLN 123 N 0.17 0.19 0.00 0.04 3.07 -1.98 -2.66 115.11 113.94 1iwu h GLN 123 Ca 0.16 -0.01 -0.00 0.00 0.09 0.00 0.00 58.65 58.89 1iwu h GLN 123 Cb 0.43 -0.04 -0.00 0.00 0.08 0.00 0.00 27.48 27.95 1iwu h GLN 123 CO -0.03 0.12 -0.01 1.88 0.09 0.00 0.00 178.83 180.89 1iwu h TYR 124 N 0.19 0.00 -0.07 0.06 0.05 -1.82 -2.82 116.97 112.56 1iwu h TYR 124 Ca 0.09 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.87 1iwu h TYR 124 Cb 0.14 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.88 1iwu h TYR 124 CO -0.00 0.01 0.00 1.33 -1.05 0.00 0.00 178.16 178.45 1iwu n VAL 125 N -4.40 0.20 -1.69 -2.88 0.24 -1.02 -4.81 118.33 103.97 1iwu n VAL 125 Ca -0.03 -0.60 -0.42 0.00 -2.04 0.00 0.00 64.34 61.25 1iwu n VAL 125 Cb 0.09 1.07 -0.03 0.00 -1.47 0.00 0.00 33.84 33.50 1iwu n VAL 125 CO 0.00 0.00 0.00 1.67 -2.14 0.00 0.00 176.83 176.36 1iwu n GLN 126 N 0.55 2.79 -0.75 7.34 -0.06 -1.07 -2.47 117.38 123.70 1iwu n GLN 126 Ca 0.07 1.01 0.00 0.00 -2.00 0.00 0.00 57.00 56.08 1iwu n GLN 126 Cb 0.29 -2.90 0.00 0.00 -4.06 0.00 0.00 30.24 23.57 1iwu n GLN 126 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27 1iwu n GLY 127 N 4.20 1.10 0.05 1.69 0.00 -1.26 -4.91 105.19 106.06 1iwu n GLY 127 Ca 0.18 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.33 1iwu n GLY 127 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1iwu n GLY 129 N 1.45 0.41 0.31 0.00 0.00 -1.26 -4.77 105.19 101.32 1iwu n GLY 129 Ca 0.08 -0.93 0.04 0.00 0.00 0.00 0.00 46.02 45.20 1iwu n GLY 129 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65