#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kun h PHE 2 N 0.00 0.25 -0.63 1.61 3.57 -1.97 -0.18 116.94 119.59 3kun h PHE 2 Ca 0.00 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.49 3kun h PHE 2 Cb 0.00 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.66 3kun h PHE 2 CO 0.00 0.09 0.26 -0.22 -2.23 0.00 0.00 178.31 176.21 3kun h LYS 3 N 0.31 0.94 -0.77 1.11 1.63 -2.00 -2.17 116.57 115.62 3kun h LYS 3 Ca 0.20 -0.17 -0.06 0.00 -0.85 0.00 0.00 60.65 59.77 3kun h LYS 3 Cb 0.19 -0.15 -0.03 0.00 -0.60 0.00 0.00 32.23 31.63 3kun h LYS 3 CO -0.21 0.79 0.26 0.37 -3.45 0.00 0.00 179.45 177.22 3kun h GLN 4 N 0.88 1.17 -0.75 1.90 5.75 -1.90 -2.87 115.11 119.30 3kun h GLN 4 Ca 0.21 -0.24 0.06 0.00 -0.15 0.00 0.00 58.65 58.54 3kun h GLN 4 Cb 0.20 -0.18 -0.05 0.00 1.07 0.00 0.00 27.48 28.52 3kun h GLN 4 CO -0.02 0.98 0.49 -0.44 -2.65 0.00 0.00 178.83 177.19 3kun h ASP 5 N 1.13 0.69 -0.52 -0.69 3.45 -0.43 0.61 116.42 120.67 3kun h ASP 5 Ca 0.25 0.00 0.03 0.00 0.43 0.00 0.00 57.03 57.74 3kun h ASP 5 Cb 0.28 -0.15 -0.04 0.00 -0.56 0.00 0.00 39.33 38.86 3kun h ASP 5 CO -0.01 0.45 0.30 0.40 -1.57 0.00 0.00 179.24 178.81 3kun h ILE 6 N 0.79 1.03 -0.60 0.35 2.04 -1.22 -0.24 117.51 119.67 3kun h ILE 6 Ca 0.32 -0.20 -0.05 0.00 1.00 0.00 0.00 64.86 65.93 3kun h ILE 6 Cb 0.25 0.38 -0.03 0.00 -0.74 0.00 0.00 36.82 36.69 3kun h ILE 6 CO -0.11 0.11 0.19 0.00 0.00 0.00 0.00 178.15 178.34 3kun h ALA 7 N 1.24 0.78 -0.09 1.87 0.00 -1.02 -0.40 119.26 121.64 3kun h ALA 7 Ca 0.22 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 54.95 3kun h ALA 7 Cb 0.05 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 3kun h ALA 7 CO -0.11 0.44 -0.04 1.15 0.00 0.00 0.00 179.25 180.69 3kun h THR 8 N 0.84 0.86 -0.13 0.00 2.02 -0.52 -0.75 112.91 115.24 3kun h THR 8 Ca 0.19 0.00 -0.00 0.00 0.77 0.00 0.00 66.41 67.37 3kun h THR 8 Cb 0.28 0.86 -0.01 0.00 -1.74 0.00 0.00 68.15 67.54 3kun h THR 8 CO -0.01 0.00 0.06 0.40 0.37 0.00 0.00 175.52 176.35 3kun h ILE 9 N -0.03 1.12 -0.10 3.11 2.04 -0.93 -2.70 117.51 120.02 3kun h ILE 9 Ca 0.05 -0.34 -0.00 0.00 1.00 0.00 0.00 64.86 65.57 3kun h ILE 9 Cb 0.11 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 37.29 3kun h ILE 9 CO -0.11 0.11 0.05 0.03 0.00 0.00 0.00 178.15 178.23 3kun h ARG 10 N 0.09 0.13 0.00 2.37 3.08 -0.92 -1.80 114.38 117.32 3kun h ARG 10 Ca 0.05 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.09 3kun h ARG 10 Cb 0.11 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.14 3kun h ARG 10 CO -0.01 0.10 0.00 0.78 -1.07 0.00 0.00 179.97 179.77 3kun h GLY 11 N 0.16 0.00 -5.47 0.04 0.00 -0.79 -3.21 103.07 93.80 3kun h GLY 11 Ca 0.03 0.00 -0.38 0.00 0.00 0.00 0.00 47.33 46.98 3kun h GLY 11 CO -0.01 0.00 -1.00 1.22 0.00 0.00 0.00 176.54 176.75 3kun n ASP 12 N -2.88 0.23 0.08 0.19 8.00 -0.86 -5.04 116.55 116.27 3kun n ASP 12 Ca 0.00 -2.99 -0.13 0.00 0.71 0.00 0.00 54.79 52.38 3kun n ASP 12 Cb 0.25 -0.03 -0.08 0.00 -0.02 0.00 0.00 41.12 41.24 3kun n ASP 12 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 3kun h LEU 13 N 2.91 -0.11 -0.90 0.64 5.85 -1.35 -1.35 115.31 120.99 3kun h LEU 13 Ca -0.02 -0.09 0.01 0.00 0.84 0.00 0.00 57.88 58.61 3kun h LEU 13 Cb 1.08 0.03 -0.04 0.00 0.37 0.00 0.00 40.66 42.09 3kun h LEU 13 CO 0.39 0.02 0.58 -0.09 -0.34 0.00 0.00 178.44 179.00 3kun h ARG 14 N -0.24 1.20 0.01 1.25 2.43 -1.91 0.24 114.38 117.35 3kun h ARG 14 Ca -0.01 -0.08 -0.00 0.00 -0.81 0.00 0.00 59.98 59.07 3kun h ARG 14 Cb 0.19 -0.27 0.00 0.00 -0.42 0.00 0.00 29.97 29.48 3kun h ARG 14 CO 0.02 0.81 -0.00 1.15 -1.51 0.00 0.00 179.97 180.43 3kun h THR 15 N 1.23 1.24 -0.71 0.20 2.02 -1.89 -1.10 112.91 113.90 3kun h THR 15 Ca 0.33 -0.73 -0.04 0.00 0.77 0.00 0.00 66.41 66.73 3kun h THR 15 Cb -0.12 1.74 -0.03 0.00 -1.74 0.00 0.00 68.15 68.00 3kun h THR 15 CO -0.07 0.19 0.27 1.88 0.37 0.00 0.00 175.52 178.16 3kun h TYR 16 N -0.32 1.09 -0.09 3.16 0.05 -1.06 -0.51 116.97 119.29 3kun h TYR 16 Ca -0.00 -0.09 0.00 0.00 0.05 0.00 0.00 58.73 58.69 3kun h TYR 16 Cb 0.32 -0.32 -0.00 0.00 1.01 0.00 0.00 36.73 37.73 3kun h TYR 16 CO 0.03 0.85 0.06 0.00 -1.05 0.00 0.00 178.16 178.05 3kun h ALA 17 N 1.13 0.12 -0.51 3.88 0.00 -0.48 0.43 119.26 123.83 3kun h ALA 17 Ca 0.23 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 55.08 3kun h ALA 17 Cb 0.23 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 3kun h ALA 17 CO -0.02 -0.38 0.14 1.96 0.00 0.00 0.00 179.25 180.96 3kun h GLN 18 N 0.10 0.80 -0.55 0.00 4.20 -1.10 -1.05 115.11 117.51 3kun h GLN 18 Ca 0.03 -0.18 -0.06 0.00 0.06 0.00 0.00 58.65 58.50 3kun h GLN 18 Cb 0.02 -0.11 -0.02 0.00 0.30 0.00 0.00 27.48 27.66 3kun h GLN 18 CO -0.01 0.76 0.12 -0.44 -0.67 0.00 0.00 178.83 178.60 3kun h ASP 19 N 0.70 0.84 -0.18 1.46 3.32 -0.81 0.01 116.42 121.75 3kun h ASP 19 Ca 0.16 -0.24 -0.15 0.00 0.02 0.00 0.00 57.03 56.82 3kun h ASP 19 Cb 0.31 -0.22 0.00 0.00 0.22 0.00 0.00 39.33 39.64 3kun h ASP 19 CO -0.00 0.86 -0.47 0.40 -1.72 0.00 0.00 179.24 178.31 3kun h ILE 20 N 0.78 1.33 -0.63 0.35 2.04 -0.88 -1.23 117.51 119.28 3kun h ILE 20 Ca 0.17 -1.71 -0.01 0.00 1.00 0.00 0.00 64.86 64.31 3kun h ILE 20 Cb 0.36 1.94 -0.03 0.00 -0.74 0.00 0.00 36.82 38.35 3kun h ILE 20 CO 0.00 0.53 0.35 0.15 0.00 0.00 0.00 178.15 179.19 3kun h PHE 21 N 0.31 0.85 -0.83 1.37 3.57 -1.11 -1.08 116.94 120.02 3kun h PHE 21 Ca -0.01 -0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.45 3kun h PHE 21 Cb 1.08 -0.27 -0.04 0.00 2.79 0.00 0.00 35.95 39.51 3kun h PHE 21 CO 0.09 0.60 0.42 -0.07 -2.23 0.00 0.00 178.31 177.12 3kun h LEU 22 N 0.85 1.08 -1.00 0.59 3.38 -0.96 -0.62 115.31 118.62 3kun h LEU 22 Ca 0.22 -0.12 0.05 0.00 0.09 0.00 0.00 57.88 58.12 3kun h LEU 22 Cb 0.02 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.43 3kun h LEU 22 CO -0.04 0.90 0.65 0.00 0.09 0.00 0.00 178.44 180.04 3kun h ALA 23 N 1.22 1.36 0.29 1.53 0.00 -0.52 0.16 119.26 123.30 3kun h ALA 23 Ca 0.29 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 3kun h ALA 23 Cb 0.09 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.56 3kun h ALA 23 CO -0.04 0.48 -0.14 0.35 0.00 0.00 0.00 179.25 179.91 3kun h PHE 24 N 1.21 -0.36 -0.40 0.00 3.57 -0.60 -1.04 116.94 119.32 3kun h PHE 24 Ca 0.42 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.85 3kun h PHE 24 Cb 0.10 0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.94 3kun h PHE 24 CO -0.00 -0.15 0.02 -0.07 -2.23 0.00 0.00 178.31 175.88 3kun h LEU 25 N -0.50 0.59 -0.38 0.59 3.38 -0.79 -0.37 115.31 117.83 3kun h LEU 25 Ca -0.04 -0.12 -0.18 0.00 0.09 0.00 0.00 57.88 57.63 3kun h LEU 25 Cb 0.37 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 40.96 3kun h LEU 25 CO 0.06 0.65 -0.80 0.78 0.09 0.00 0.00 178.44 179.22 3kun h ASN 26 N 0.59 0.30 -0.42 -0.43 2.35 -0.67 -1.70 115.58 115.59 3kun h ASN 26 Ca 0.13 -0.22 -0.13 0.00 -0.55 0.00 0.00 56.30 55.53 3kun h ASN 26 Cb 0.35 -0.09 -0.01 0.00 0.05 0.00 0.00 38.32 38.62 3kun h ASN 26 CO 0.01 0.97 -0.25 0.50 -1.65 0.00 0.00 177.43 177.02 3kun h LYS 27 N 0.15 0.91 -2.32 0.81 3.64 -0.90 -3.38 116.57 115.48 3kun h LYS 27 Ca -0.04 -0.42 -0.59 0.00 -1.27 0.00 0.00 60.65 58.34 3kun h LYS 27 Cb 1.39 -0.01 -0.41 0.00 -0.41 0.00 0.00 32.23 32.79 3kun h LYS 27 CO 0.12 1.07 -0.79 0.66 -2.27 0.00 0.00 179.45 178.24 3kun n TYR 28 N -4.16 1.77 0.27 1.91 4.01 -0.17 -4.97 117.16 115.82 3kun n TYR 28 Ca -0.01 -3.89 0.17 0.00 -0.16 0.00 0.00 57.90 54.00 3kun n TYR 28 Cb 0.47 -0.40 0.91 0.00 -0.31 0.00 0.00 39.34 40.02 3kun n TYR 28 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3kun h PRO 29 N 4.53 0.00 0.00 -0.72 0.13 -1.50 -1.01 132.00 133.43 3kun h PRO 29 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3kun h PRO 29 Cb 0.78 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.91 3kun h PRO 29 CO 0.64 0.00 0.00 0.38 -0.23 0.00 0.00 178.00 178.79 3kun h ASP 30 N 0.00 0.00 0.58 1.44 3.04 -1.93 -2.20 116.42 117.35 3kun h ASP 30 Ca 0.03 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.82 3kun h ASP 30 Cb 0.20 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 38.49 3kun h ASP 30 CO -0.00 0.00 0.00 -0.62 -2.04 0.00 0.00 179.24 176.58 3kun n GLU 31 N -2.50 0.18 0.30 4.15 -0.58 -0.38 -2.52 120.64 119.29 3kun n GLU 31 Ca 0.01 0.46 0.19 0.00 -0.42 0.00 0.00 57.16 57.40 3kun n GLU 31 Cb 0.21 -1.88 0.94 0.00 -0.57 0.00 0.00 31.44 30.14 3kun n GLU 31 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3kun h ARG 32 N 0.00 0.00 -0.01 3.49 3.08 -1.59 -2.84 114.38 116.51 3kun h ARG 32 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3kun h ARG 32 Cb 0.29 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.34 3kun h ARG 32 CO 0.00 0.02 0.04 0.07 -1.07 0.00 0.00 179.97 179.03 3kun h ARG 33 N 0.00 0.00 0.00 0.04 0.11 -1.73 -0.55 114.38 112.25 3kun h ARG 33 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3kun h ARG 33 Cb 0.25 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.33 3kun h ARG 33 CO 0.00 0.00 -0.04 0.66 0.10 0.00 0.00 179.97 180.70 3kun n TYR 34 N -3.36 0.80 -4.17 4.08 4.01 -1.07 -4.85 117.16 112.60 3kun n TYR 34 Ca -0.03 0.23 -0.23 0.00 -0.16 0.00 0.00 57.90 57.71 3kun n TYR 34 Cb 0.11 -0.87 -0.07 0.00 -0.31 0.00 0.00 39.34 38.20 3kun n TYR 34 CO 0.00 0.00 0.00 -0.06 -0.46 0.00 0.00 176.86 176.34 3kun s PHE 35 N -3.09 2.67 -0.19 -0.72 0.08 -0.21 -5.11 117.98 111.39 3kun s PHE 35 Ca 0.11 -0.39 -0.09 0.00 0.12 0.00 0.00 56.93 56.68 3kun s PHE 35 Cb 0.13 -1.59 -0.05 0.00 -0.57 0.00 0.00 43.02 40.94 3kun s PHE 35 CO 0.60 0.38 0.10 0.21 -0.10 0.00 0.00 175.22 176.41 3kun s LYS 36 N -3.81 4.09 -1.72 0.44 2.20 -1.26 -4.59 119.74 115.09 3kun s LYS 36 Ca 0.37 -0.28 0.00 0.00 -0.36 0.00 0.00 55.97 55.70 3kun s LYS 36 Cb -0.02 -3.33 0.00 0.00 -1.51 0.00 0.00 37.83 32.97 3kun s LYS 36 CO 0.22 0.29 0.00 0.09 -0.36 0.00 0.00 175.35 175.58 3kun n ASN 37 N 3.53 -5.64 0.08 1.43 3.02 -1.26 -4.90 115.26 111.53 3kun n ASN 37 Ca -0.16 0.02 -0.22 0.00 -0.03 0.00 0.00 54.58 54.19 3kun n ASN 37 Cb 0.52 -4.68 -0.15 0.00 -0.61 0.00 0.00 39.78 34.86 3kun n ASN 37 CO 0.00 0.00 0.00 1.88 -2.62 0.00 0.00 177.26 176.52 3kun h TYR 38 N 0.00 0.69 -4.05 3.10 -1.99 -1.86 -3.48 116.97 109.38 3kun h TYR 38 Ca -0.46 -0.50 -0.56 0.00 2.00 0.00 0.00 58.73 59.20 3kun h TYR 38 Cb 1.34 -0.03 0.16 0.00 2.00 0.00 0.00 36.73 40.20 3kun h TYR 38 CO 0.53 1.60 0.51 0.28 -0.00 0.00 0.00 178.16 181.08 3kun n VAL 39 N -3.57 4.61 -1.08 -2.88 0.31 -1.26 -3.44 118.33 111.01 3kun n VAL 39 Ca -0.22 -0.50 -0.03 0.00 -0.01 0.00 0.00 64.34 63.58 3kun n VAL 39 Cb 1.07 -1.52 -0.01 0.00 -0.91 0.00 0.00 33.84 32.47 3kun n VAL 39 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 3kun n GLY 40 N 0.90 0.61 3.09 2.92 0.00 -1.26 -5.02 105.19 106.43 3kun n GLY 40 Ca 0.14 -0.82 -0.21 0.00 0.00 0.00 0.00 46.02 45.13 3kun n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kun s LYS 41 N -2.05 1.05 0.87 1.61 1.02 -1.22 -5.12 119.74 115.90 3kun s LYS 41 Ca 0.00 -0.48 -0.12 0.00 0.02 0.00 0.00 55.97 55.38 3kun s LYS 41 Cb 0.00 -1.02 0.12 0.00 -0.52 0.00 0.00 37.83 36.41 3kun s LYS 41 CO 0.00 0.28 1.17 -1.54 -0.92 0.00 0.00 175.35 174.34 3kun s SER 42 N -0.35 3.89 0.20 2.83 1.04 -1.26 -4.81 113.70 115.23 3kun s SER 42 Ca 0.05 0.83 -0.12 0.00 0.48 0.00 0.00 55.95 57.19 3kun s SER 42 Cb -0.05 -1.33 0.23 0.00 0.10 0.00 0.00 66.02 64.97 3kun s SER 42 CO -0.00 -2.30 1.70 0.44 0.98 0.00 0.00 173.24 174.06 3kun h ASP 43 N -1.33 -0.07 -0.11 7.02 3.45 -1.99 -0.51 116.42 122.88 3kun h ASP 43 Ca -0.48 0.11 -0.12 0.00 0.43 0.00 0.00 57.03 56.97 3kun h ASP 43 Cb 1.32 0.17 -0.01 0.00 -0.56 0.00 0.00 39.33 40.25 3kun h ASP 43 CO 0.62 -0.02 -0.31 1.56 -1.57 0.00 0.00 179.24 179.53 3kun h GLN 44 N 0.20 0.59 -0.52 3.56 1.08 -1.99 -1.00 115.11 117.03 3kun h GLN 44 Ca 0.28 -0.26 -0.04 0.00 -1.45 0.00 0.00 58.65 57.18 3kun h GLN 44 Cb 0.40 -0.02 -0.02 0.00 -0.05 0.00 0.00 27.48 27.79 3kun h GLN 44 CO -0.39 0.83 0.19 0.93 -0.95 0.00 0.00 178.83 179.44 3kun h GLU 45 N 0.51 0.80 -0.38 1.46 5.08 -1.77 -2.66 114.58 117.62 3kun h GLU 45 Ca 0.06 -0.16 0.01 0.00 -1.00 0.00 0.00 59.36 58.27 3kun h GLU 45 Cb 0.78 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.89 3kun h GLU 45 CO 0.06 0.72 0.24 -0.07 -1.00 0.00 0.00 179.01 178.96 3kun h LEU 46 N 0.71 0.41 -2.27 1.33 3.38 -0.74 -2.74 115.31 115.40 3kun h LEU 46 Ca 0.17 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 3kun h LEU 46 Cb 0.23 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.88 3kun h LEU 46 CO -0.01 0.30 -0.02 0.11 0.09 0.00 0.00 178.44 178.91 3kun h LYS 47 N 0.50 0.00 -0.14 1.13 1.57 -1.04 -1.34 116.57 117.25 3kun h LYS 47 Ca 0.14 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.92 3kun h LYS 47 Cb -0.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.27 3kun h LYS 47 CO -0.04 0.02 0.00 0.43 -0.57 0.00 0.00 179.45 179.29 3kun n SER 48 N -3.20 2.81 -4.73 0.86 7.64 -1.02 -4.63 113.62 111.35 3kun n SER 48 Ca -0.02 -1.90 -0.34 0.00 1.01 0.00 0.00 58.87 57.62 3kun n SER 48 Cb 0.18 -0.08 0.08 0.00 -1.01 0.00 0.00 64.21 63.38 3kun n SER 48 CO 0.00 0.00 0.00 -0.04 -3.01 0.00 0.00 175.04 171.99 3kun s MET 49 N -1.84 2.28 0.23 1.43 -1.94 -0.50 -4.93 119.30 114.03 3kun s MET 49 Ca 0.33 1.65 -0.07 0.00 -1.71 0.00 0.00 55.69 55.89 3kun s MET 49 Cb 0.21 -1.86 0.29 0.00 2.01 0.00 0.00 34.83 35.47 3kun s MET 49 CO 0.31 -1.70 1.84 0.00 -0.01 0.00 0.00 175.02 175.45 3kun h ALA 50 N -0.26 1.06 0.00 3.03 0.00 -1.92 -3.32 119.26 117.85 3kun h ALA 50 Ca -0.47 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.30 3kun h ALA 50 Cb 1.28 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.85 3kun h ALA 50 CO 0.51 0.19 -2.07 1.63 0.00 0.00 0.00 179.25 179.51 3kun n LYS 51 N -4.68 0.73 0.24 0.00 5.02 -1.26 -4.64 118.16 113.58 3kun n LYS 51 Ca 0.11 -0.12 -0.16 0.00 -2.02 0.00 0.00 58.31 56.12 3kun n LYS 51 Cb 0.17 -1.48 -0.08 0.00 -0.02 0.00 0.00 35.03 33.62 3kun n LYS 51 CO 0.00 0.00 0.00 0.35 -0.52 0.00 0.00 177.40 177.23 3kun h PHE 52 N 0.00 -0.71 -0.49 2.13 3.57 -1.81 0.11 116.94 119.74 3kun h PHE 52 Ca -0.20 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.29 3kun h PHE 52 Cb 1.41 0.26 -0.02 0.00 2.79 0.00 0.00 35.95 40.38 3kun h PHE 52 CO 0.00 -0.41 0.27 0.78 -2.23 0.00 0.00 178.31 176.72 3kun h GLY 53 N -0.65 0.74 1.02 2.40 0.00 -1.82 -0.81 103.07 103.94 3kun h GLY 53 Ca -0.04 -0.34 -0.04 0.00 0.00 0.00 0.00 47.33 46.90 3kun h GLY 53 CO 0.03 0.33 0.23 1.29 0.00 0.00 0.00 176.54 178.42 3kun h ASP 54 N 0.65 0.93 0.26 0.19 3.04 -1.78 0.42 116.42 120.12 3kun h ASP 54 Ca 0.17 -0.19 -0.01 0.00 -3.24 0.00 0.00 57.03 53.76 3kun h ASP 54 Cb 0.06 -0.24 0.00 0.00 -1.04 0.00 0.00 39.33 38.11 3kun h ASP 54 CO -0.03 0.87 -0.13 -0.74 -2.04 0.00 0.00 179.24 177.17 3kun h HIS 55 N 0.93 -0.33 -0.52 4.15 2.76 -0.52 -1.44 115.15 120.18 3kun h HIS 55 Ca 0.21 -0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.35 3kun h HIS 55 Cb 0.25 0.11 -0.03 0.00 1.55 0.00 0.00 27.41 29.29 3kun h HIS 55 CO 0.02 -0.20 0.21 1.15 -1.30 0.00 0.00 177.93 177.80 3kun h THR 56 N -0.35 1.19 -0.39 6.26 2.02 -0.94 -0.50 112.91 120.21 3kun h THR 56 Ca -0.03 -0.60 -0.02 0.00 0.77 0.00 0.00 66.41 66.52 3kun h THR 56 Cb 0.27 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 67.24 3kun h THR 56 CO 0.05 0.24 0.16 -0.33 0.37 0.00 0.00 175.52 176.01 3kun h GLU 57 N 0.75 0.57 -0.77 6.66 5.08 -0.74 -1.21 114.58 124.92 3kun h GLU 57 Ca 0.18 -0.10 -0.02 0.00 -1.00 0.00 0.00 59.36 58.42 3kun h GLU 57 Cb 0.15 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.27 3kun h GLU 57 CO -0.02 0.54 0.40 0.87 -1.00 0.00 0.00 179.01 179.80 3kun h LYS 58 N 0.48 1.09 -0.10 2.33 1.57 -0.57 0.30 116.57 121.67 3kun h LYS 58 Ca 0.13 -0.14 -0.00 0.00 -1.87 0.00 0.00 60.65 58.76 3kun h LYS 58 Cb 0.17 -0.21 -0.00 0.00 0.08 0.00 0.00 32.23 32.27 3kun h LYS 58 CO -0.01 0.83 0.06 0.28 -0.57 0.00 0.00 179.45 180.04 3kun h VAL 59 N 1.08 1.05 0.00 0.50 2.07 -0.91 -2.27 116.25 117.77 3kun h VAL 59 Ca 0.27 -0.12 -0.14 0.00 0.82 0.00 0.00 66.70 67.53 3kun h VAL 59 Cb 0.08 0.94 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 3kun h VAL 59 CO -0.04 0.04 -0.69 -0.26 0.02 0.00 0.00 177.57 176.65 3kun h PHE 60 N 0.11 0.00 -0.16 1.57 0.04 -0.95 0.10 116.94 117.66 3kun h PHE 60 Ca 0.04 0.00 0.04 0.00 2.80 0.00 0.00 57.97 60.84 3kun h PHE 60 Cb 0.02 0.00 -0.04 0.00 2.20 0.00 0.00 35.95 38.13 3kun h PHE 60 CO -0.06 0.69 -0.07 -0.91 -0.60 0.00 0.00 178.31 177.35 3kun h ASN 61 N 0.00 -0.25 -0.27 2.17 2.35 -0.36 -0.00 115.58 119.21 3kun h ASN 61 Ca -0.01 0.06 -0.14 0.00 -0.55 0.00 0.00 56.30 55.67 3kun h ASN 61 Cb 1.45 0.14 -0.00 0.00 0.05 0.00 0.00 38.32 39.96 3kun h ASN 61 CO 0.09 -0.10 -0.36 0.25 -1.65 0.00 0.00 177.43 175.66 3kun h LEU 62 N -0.06 0.79 -0.77 1.61 5.85 -1.21 -2.52 115.31 119.01 3kun h LEU 62 Ca 0.09 -0.50 0.08 0.00 0.84 0.00 0.00 57.88 58.39 3kun h LEU 62 Cb 0.19 -0.23 -0.07 0.00 0.37 0.00 0.00 40.66 40.93 3kun h LEU 62 CO -0.20 1.14 0.44 -0.03 -0.34 0.00 0.00 178.44 179.45 3kun h MET 63 N 0.47 0.74 -0.36 1.25 4.05 -0.62 -0.17 114.93 120.30 3kun h MET 63 Ca 0.03 -0.04 -0.08 0.00 -0.28 0.00 0.00 59.70 59.33 3kun h MET 63 Cb 0.95 -0.17 -0.02 0.00 -0.80 0.00 0.00 31.60 31.56 3kun h MET 63 CO 0.09 0.49 -0.11 0.52 0.23 0.00 0.00 176.91 178.13 3kun h MET 64 N 0.76 0.62 -0.53 0.39 2.86 -0.92 -0.22 114.93 117.89 3kun h MET 64 Ca 0.36 -0.19 -0.08 0.00 -2.06 0.00 0.00 59.70 57.73 3kun h MET 64 Cb 0.28 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.86 3kun h MET 64 CO -0.22 0.72 0.03 0.93 1.06 0.00 0.00 176.91 179.43 3kun h GLU 65 N 0.57 0.92 -0.50 1.72 5.08 -0.87 0.94 114.58 122.45 3kun h GLU 65 Ca 0.10 -0.28 -0.02 0.00 -1.00 0.00 0.00 59.36 58.17 3kun h GLU 65 Cb 0.52 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.66 3kun h GLU 65 CO 0.03 0.92 0.24 0.28 -1.00 0.00 0.00 179.01 179.49 3kun h VAL 66 N 0.80 1.19 -0.78 3.13 2.07 -0.70 0.10 116.25 122.06 3kun h VAL 66 Ca 0.15 -0.53 -0.01 0.00 0.82 0.00 0.00 66.70 67.14 3kun h VAL 66 Cb 0.49 0.62 -0.04 0.00 -1.52 0.00 0.00 31.29 30.84 3kun h VAL 66 CO 0.02 0.21 0.45 0.00 0.02 0.00 0.00 177.57 178.28 3kun h ALA 67 N 1.08 0.99 -0.33 1.67 0.00 -0.91 -2.53 119.26 119.23 3kun h ALA 67 Ca 0.17 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.88 3kun h ALA 67 Cb 0.11 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 3kun h ALA 67 CO -0.02 0.47 -0.24 0.22 0.00 0.00 0.00 179.25 179.67 3kun h ASP 68 N 1.06 0.66 0.98 0.00 -0.00 -0.36 -2.75 116.42 116.00 3kun h ASP 68 Ca 0.28 -0.23 0.00 0.00 -0.00 0.00 0.00 57.03 57.07 3kun h ASP 68 Cb -0.02 -0.18 0.00 0.00 -0.00 0.00 0.00 39.33 39.13 3kun h ASP 68 CO -0.05 0.88 0.00 0.54 -0.00 0.00 0.00 179.24 180.61 3kun n ARG 69 N -4.11 0.02 -1.51 0.28 1.74 -0.02 -4.86 116.66 108.20 3kun n ARG 69 Ca -0.00 0.04 -0.32 0.00 -0.77 0.00 0.00 57.85 56.80 3kun n ARG 69 Cb 0.43 -1.52 0.07 0.00 -1.02 0.00 0.00 32.46 30.41 3kun n ARG 69 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3kun s ALA 70 N -3.01 2.38 -0.11 7.54 0.00 -0.97 -4.63 121.76 122.97 3kun s ALA 70 Ca 0.13 0.38 0.03 0.00 0.00 0.00 0.00 51.96 52.50 3kun s ALA 70 Cb 0.18 -3.28 0.00 0.00 0.00 0.00 0.00 23.12 20.01 3kun s ALA 70 CO 0.51 -1.50 -0.23 0.99 0.00 0.00 0.00 175.76 175.53 3kun s THR 71 N -2.66 2.14 -1.62 0.00 2.01 -0.94 -4.75 115.64 109.82 3kun s THR 71 Ca 0.63 -0.98 -0.16 0.00 0.31 0.00 0.00 61.69 61.50 3kun s THR 71 Cb -0.18 -1.83 0.12 0.00 0.01 0.00 0.00 72.50 70.62 3kun s THR 71 CO 0.49 0.55 0.86 0.47 -0.69 0.00 0.00 174.62 176.30 3kun n ASP 72 N 3.68 -3.80 -0.49 3.53 8.00 -1.26 -0.81 116.55 125.40 3kun n ASP 72 Ca -0.19 -0.91 -0.06 0.00 0.71 0.00 0.00 54.79 54.33 3kun n ASP 72 Cb 0.53 -3.24 -0.03 0.00 -0.02 0.00 0.00 41.12 38.36 3kun n ASP 72 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3kun s VAL 74 N -2.05 4.91 0.64 0.00 1.01 0.01 -4.14 120.40 120.79 3kun s VAL 74 Ca 0.00 -0.48 -0.15 0.00 0.00 0.00 0.00 61.98 61.35 3kun s VAL 74 Cb 0.00 -3.59 -0.01 0.00 0.00 0.00 0.00 36.38 32.77 3kun s VAL 74 CO 0.00 -0.08 1.08 -2.16 0.00 0.00 0.00 175.10 173.94 3kun s PRO 75 N 1.65 3.04 0.32 2.72 0.04 -1.26 -2.21 135.00 139.29 3kun s PRO 75 Ca 0.05 1.23 -0.29 0.00 0.04 0.00 0.00 61.00 62.03 3kun s PRO 75 Cb -0.18 -1.99 -0.10 0.00 0.04 0.00 0.00 34.50 32.26 3kun s PRO 75 CO 0.08 -1.03 1.39 -0.51 0.04 0.00 0.00 177.00 176.97 3kun s LEU 76 N -4.83 4.39 0.33 -3.56 1.43 -1.26 -4.92 118.68 110.26 3kun s LEU 76 Ca 0.64 2.77 0.05 0.00 -1.03 0.00 0.00 54.13 56.56 3kun s LEU 76 Cb -0.17 -3.65 0.70 0.00 0.03 0.00 0.00 46.19 43.10 3kun s LEU 76 CO 0.42 -0.66 1.87 0.00 0.23 0.00 0.00 176.35 178.21 3kun h ALA 77 N 3.82 1.69 -0.46 4.21 0.00 -1.97 -1.82 119.26 124.74 3kun h ALA 77 Ca -0.48 0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.37 3kun h ALA 77 Cb 1.23 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.82 3kun h ALA 77 CO 0.69 0.09 0.00 0.66 0.00 0.00 0.00 179.25 180.70 3kun h SER 78 N 0.83 0.72 -0.46 0.00 4.64 -1.99 0.49 113.55 117.77 3kun h SER 78 Ca 0.44 -0.17 -0.06 0.00 -0.47 0.00 0.00 61.79 61.54 3kun h SER 78 Cb 0.54 -0.19 -0.02 0.00 -0.31 0.00 0.00 62.40 62.42 3kun h SER 78 CO -0.20 0.78 0.06 0.44 -0.87 0.00 0.00 176.83 177.04 3kun h ASP 79 N 0.70 0.75 -0.47 4.97 3.45 -1.73 -1.25 116.42 122.84 3kun h ASP 79 Ca 0.14 -0.27 -0.01 0.00 0.43 0.00 0.00 57.03 57.32 3kun h ASP 79 Cb 0.43 -0.20 -0.02 0.00 -0.56 0.00 0.00 39.33 38.98 3kun h ASP 79 CO 0.02 0.83 0.26 0.00 -1.57 0.00 0.00 179.24 178.78 3kun h ALA 80 N 0.95 0.61 -0.29 3.45 0.00 -0.94 -2.02 119.26 121.01 3kun h ALA 80 Ca 0.14 -0.09 0.06 0.00 0.00 0.00 0.00 54.91 55.02 3kun h ALA 80 Cb 0.41 -0.19 -0.06 0.00 0.00 0.00 0.00 17.79 17.95 3kun h ALA 80 CO 0.01 0.13 -0.10 -0.91 0.00 0.00 0.00 179.25 178.38 3kun h ASN 81 N 0.62 -0.35 -0.63 0.00 2.35 -0.77 -1.24 115.58 115.55 3kun h ASN 81 Ca 0.17 0.10 0.05 0.00 -0.55 0.00 0.00 56.30 56.06 3kun h ASN 81 Cb 0.05 0.21 -0.05 0.00 0.05 0.00 0.00 38.32 38.58 3kun h ASN 81 CO -0.03 -0.13 0.36 0.74 -1.65 0.00 0.00 177.43 176.72 3kun h THR 82 N -0.04 0.99 -0.30 2.81 2.02 -1.04 -0.50 112.91 116.85 3kun h THR 82 Ca 0.15 -0.23 -0.06 0.00 0.77 0.00 0.00 66.41 67.04 3kun h THR 82 Cb 0.26 0.26 -0.02 0.00 -1.74 0.00 0.00 68.15 66.92 3kun h THR 82 CO -0.32 0.12 -0.06 -0.07 0.37 0.00 0.00 175.52 175.55 3kun h LEU 83 N 0.67 0.45 -0.17 2.58 3.38 -0.71 -1.78 115.31 119.74 3kun h LEU 83 Ca 0.28 -0.10 -0.19 0.00 0.09 0.00 0.00 57.88 57.96 3kun h LEU 83 Cb 0.14 -0.12 0.01 0.00 0.09 0.00 0.00 40.66 40.78 3kun h LEU 83 CO -0.16 0.57 -0.64 0.58 0.09 0.00 0.00 178.44 178.88 3kun h VAL 84 N 0.45 1.30 0.00 1.22 2.07 -0.68 -3.33 116.25 117.28 3kun h VAL 84 Ca 0.09 -1.87 0.00 0.00 0.82 0.00 0.00 66.70 65.74 3kun h VAL 84 Cb 0.40 1.97 0.00 0.00 -1.52 0.00 0.00 31.29 32.14 3kun h VAL 84 CO 0.02 0.59 -0.13 1.56 0.02 0.00 0.00 177.57 179.62 3kun h GLN 85 N 0.43 0.00 -6.44 1.57 1.08 -0.84 -3.43 115.11 107.49 3kun h GLN 85 Ca -0.03 0.00 -0.60 0.00 -1.45 0.00 0.00 58.65 56.57 3kun h GLN 85 Cb 1.27 0.00 0.05 0.00 -0.05 0.00 0.00 27.48 28.75 3kun h GLN 85 CO 0.13 0.00 0.85 -1.33 -0.95 0.00 0.00 178.83 177.53 3kun n MET 86 N -2.45 2.09 0.09 1.46 2.81 -0.69 -4.85 117.12 115.58 3kun n MET 86 Ca 0.05 0.76 0.09 0.00 -1.81 0.00 0.00 57.70 56.78 3kun n MET 86 Cb 0.46 -2.54 0.56 0.00 -0.71 0.00 0.00 33.22 30.99 3kun n MET 86 CO 0.00 0.00 0.00 1.57 1.51 0.00 0.00 175.97 179.05 3kun h LYS 87 N 6.60 0.23 0.00 0.03 2.10 -1.92 -0.38 116.57 123.22 3kun h LYS 87 Ca -0.46 -0.01 0.00 0.00 -2.00 0.00 0.00 60.65 58.18 3kun h LYS 87 Cb 1.26 -0.05 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 3kun h LYS 87 CO 0.90 0.15 0.00 1.96 -2.00 0.00 0.00 179.45 180.46 3kun h GLN 88 N 0.23 0.00 -0.41 0.07 7.50 -1.96 -2.44 115.11 118.11 3kun h GLN 88 Ca 0.12 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.27 3kun h GLN 88 Cb 0.20 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.73 3kun h GLN 88 CO -0.02 0.00 0.00 0.72 -1.50 0.00 0.00 178.83 178.03 3kun n HIS 89 N -2.67 0.73 0.10 2.96 8.25 -0.16 -4.77 115.22 119.66 3kun n HIS 89 Ca -0.01 -0.58 0.07 0.00 -0.26 0.00 0.00 57.72 56.94 3kun n HIS 89 Cb 0.15 -0.10 0.53 0.00 1.12 0.00 0.00 29.99 31.69 3kun n HIS 89 CO 0.00 0.00 0.00 0.66 0.64 0.00 0.00 176.34 177.64 3kun h SER 90 N 2.46 0.26 0.01 0.41 4.64 -1.42 -2.48 113.55 117.42 3kun h SER 90 Ca 0.00 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3kun h SER 90 Cb 0.98 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 63.01 3kun h SER 90 CO 0.07 0.18 -0.17 -1.54 -0.87 0.00 0.00 176.83 174.50 3kun n SER 91 N -4.50 2.22 -4.82 4.97 3.41 -1.26 -4.98 113.62 108.65 3kun n SER 91 Ca 0.02 -1.64 -0.32 0.00 -0.26 0.00 0.00 58.87 56.67 3kun n SER 91 Cb 0.12 0.16 0.02 0.00 -0.26 0.00 0.00 64.21 64.25 3kun n SER 91 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 3kun s LEU 92 N -2.20 3.35 0.36 1.04 1.43 -0.94 -5.09 118.68 116.63 3kun s LEU 92 Ca 0.26 1.66 0.07 0.00 -1.03 0.00 0.00 54.13 55.09 3kun s LEU 92 Cb 0.20 -4.51 -0.07 0.00 0.03 0.00 0.00 46.19 41.84 3kun s LEU 92 CO 0.41 -1.14 -0.02 0.42 0.23 0.00 0.00 176.35 176.26 3kun s THR 93 N -2.78 1.88 0.47 5.49 -4.23 -1.26 -4.55 115.64 110.66 3kun s THR 93 Ca 0.60 -2.07 0.23 0.00 -1.18 0.00 0.00 61.69 59.27 3kun s THR 93 Cb -0.14 -2.80 0.27 0.00 1.34 0.00 0.00 72.50 71.17 3kun s THR 93 CO 0.45 -0.09 2.10 0.71 -0.54 0.00 0.00 174.62 177.24 3kun h THR 94 N 1.96 0.76 -0.77 3.99 1.35 -1.86 -1.89 112.91 116.44 3kun h THR 94 Ca -0.42 -0.40 0.09 0.00 -0.55 0.00 0.00 66.41 65.12 3kun h THR 94 Cb 1.24 1.24 -0.05 0.00 -1.73 0.00 0.00 68.15 68.85 3kun h THR 94 CO 0.75 0.10 0.51 1.23 -0.25 0.00 0.00 175.52 177.85 3kun h GLY 95 N 0.50 1.02 0.83 5.82 0.00 -1.96 -1.03 103.07 108.25 3kun h GLY 95 Ca -0.00 -0.30 0.04 0.00 0.00 0.00 0.00 47.33 47.06 3kun h GLY 95 CO 0.01 0.19 0.45 3.43 0.00 0.00 0.00 176.54 180.62 3kun h ASN 96 N 0.74 0.72 -0.27 0.19 4.21 -1.75 -1.53 115.58 117.89 3kun h ASN 96 Ca 0.35 0.00 -0.14 0.00 1.21 0.00 0.00 56.30 57.72 3kun h ASN 96 Cb 0.39 -0.15 -0.00 0.00 -1.12 0.00 0.00 38.32 37.43 3kun h ASN 96 CO -0.13 0.49 -0.39 -0.26 -1.29 0.00 0.00 177.43 175.86 3kun h PHE 97 N 0.86 0.91 -0.60 1.19 0.04 -1.41 -2.53 116.94 115.41 3kun h PHE 97 Ca 0.30 -0.30 0.07 0.00 2.80 0.00 0.00 57.97 60.83 3kun h PHE 97 Cb 0.05 -0.18 -0.06 0.00 2.20 0.00 0.00 35.95 37.97 3kun h PHE 97 CO -0.04 1.08 0.29 1.05 -0.60 0.00 0.00 178.31 180.09 3kun h GLU 98 N 0.48 0.53 -0.77 1.51 4.11 -1.04 -1.94 114.58 117.46 3kun h GLU 98 Ca 0.03 -0.03 -0.05 0.00 0.07 0.00 0.00 59.36 59.38 3kun h GLU 98 Cb 0.98 -0.12 -0.03 0.00 0.50 0.00 0.00 28.75 30.08 3kun h GLU 98 CO 0.09 0.35 0.29 0.87 0.07 0.00 0.00 179.01 180.68 3kun h LYS 99 N 0.54 1.16 -0.39 1.06 1.57 -1.20 0.18 116.57 119.49 3kun h LYS 99 Ca 0.28 -0.22 0.05 0.00 -1.87 0.00 0.00 60.65 58.89 3kun h LYS 99 Cb 0.23 -0.19 -0.05 0.00 0.08 0.00 0.00 32.23 32.31 3kun h LYS 99 CO -0.21 0.95 0.12 1.25 -0.57 0.00 0.00 179.45 180.98 3kun h LEU 100 N 1.13 0.10 -0.75 2.94 5.85 -0.99 -1.71 115.31 121.88 3kun h LEU 100 Ca 0.26 0.05 -0.13 0.00 0.84 0.00 0.00 57.88 58.90 3kun h LEU 100 Cb 0.23 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.30 3kun h LEU 100 CO -0.02 0.09 -0.49 -0.26 -0.34 0.00 0.00 178.44 177.42 3kun h PHE 101 N 0.26 0.41 -0.37 1.25 0.04 -0.70 -0.58 116.94 117.25 3kun h PHE 101 Ca 0.18 -0.13 0.03 0.00 2.80 0.00 0.00 57.97 60.85 3kun h PHE 101 Cb 0.18 -0.08 -0.03 0.00 2.20 0.00 0.00 35.95 38.22 3kun h PHE 101 CO -0.16 0.76 0.19 0.28 -0.60 0.00 0.00 178.31 178.78 3kun h VAL 102 N 0.27 0.98 -0.50 -0.55 2.07 -0.40 -0.20 116.25 117.92 3kun h VAL 102 Ca 0.01 -0.13 -0.11 0.00 0.82 0.00 0.00 66.70 67.30 3kun h VAL 102 Cb 0.96 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.28 3kun h VAL 102 CO 0.08 0.07 -0.10 0.00 0.02 0.00 0.00 177.57 177.64 3kun h ALA 103 N 1.19 0.86 -0.34 1.67 0.00 -1.05 -1.57 119.26 120.02 3kun h ALA 103 Ca 0.16 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 3kun h ALA 103 Cb 0.06 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.65 3kun h ALA 103 CO -0.11 0.65 0.18 1.25 0.00 0.00 0.00 179.25 181.22 3kun h LEU 104 N 0.83 0.44 -0.55 0.00 5.85 -0.87 -0.55 115.31 120.46 3kun h LEU 104 Ca 0.13 -0.10 -0.05 0.00 0.84 0.00 0.00 57.88 58.71 3kun h LEU 104 Cb 0.64 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.53 3kun h LEU 104 CO 0.04 0.42 0.16 0.58 -0.34 0.00 0.00 178.44 179.31 3kun h VAL 105 N 0.43 1.24 -0.63 1.05 2.07 -0.91 -1.25 116.25 118.25 3kun h VAL 105 Ca 0.12 -0.81 -0.01 0.00 0.82 0.00 0.00 66.70 66.83 3kun h VAL 105 Cb 0.08 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 30.55 3kun h VAL 105 CO -0.02 0.30 0.37 -0.08 0.02 0.00 0.00 177.57 178.16 3kun h GLU 106 N 0.76 0.86 -0.35 1.57 4.81 -1.12 -0.89 114.58 120.21 3kun h GLU 106 Ca 0.18 -0.09 0.04 0.00 -0.13 0.00 0.00 59.36 59.36 3kun h GLU 106 Cb 0.29 -0.18 -0.04 0.00 0.63 0.00 0.00 28.75 29.46 3kun h GLU 106 CO -0.00 0.63 0.12 -0.92 -0.73 0.00 0.00 179.01 178.10 3kun h TYR 107 N 0.85 0.22 -0.62 0.92 3.20 -0.82 -1.62 116.97 119.10 3kun h TYR 107 Ca 0.22 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.10 3kun h TYR 107 Cb -0.00 -0.05 -0.03 0.00 1.54 0.00 0.00 36.73 38.19 3kun h TYR 107 CO -0.02 0.09 0.34 0.52 -1.64 0.00 0.00 178.16 177.45 3kun h MET 108 N 0.27 0.87 -0.51 1.82 2.86 -0.73 -1.50 114.93 118.00 3kun h MET 108 Ca 0.16 -0.10 -0.05 0.00 -2.06 0.00 0.00 59.70 57.65 3kun h MET 108 Cb 0.13 -0.17 -0.02 0.00 0.06 0.00 0.00 31.60 31.60 3kun h MET 108 CO -0.16 0.66 0.12 0.00 1.06 0.00 0.00 176.91 178.58 3kun h ARG 109 N 0.84 0.79 0.00 1.72 3.08 -0.96 -2.83 114.38 117.02 3kun h ARG 109 Ca 0.22 -0.16 0.00 0.00 0.07 0.00 0.00 59.98 60.11 3kun h ARG 109 Cb 0.04 -0.12 0.00 0.00 0.08 0.00 0.00 29.97 29.98 3kun h ARG 109 CO -0.03 0.72 0.00 0.00 -1.07 0.00 0.00 179.97 179.58 3kun h ALA 110 N 1.37 1.00 -2.42 0.04 0.00 -0.91 -3.47 119.26 114.87 3kun h ALA 110 Ca 0.17 0.00 -0.48 0.00 0.00 0.00 0.00 54.91 54.60 3kun h ALA 110 Cb 0.29 0.00 0.12 0.00 0.00 0.00 0.00 17.79 18.20 3kun h ALA 110 CO -0.00 0.00 0.32 0.45 0.00 0.00 0.00 179.25 180.02 3kun s SER 111 N -5.24 4.17 -0.02 0.00 0.15 -0.60 -4.96 113.70 107.20 3kun s SER 111 Ca 0.09 1.25 0.08 0.00 0.70 0.00 0.00 55.95 58.08 3kun s SER 111 Cb 0.09 -1.95 0.27 0.00 -1.71 0.00 0.00 66.02 62.72 3kun s SER 111 CO 0.62 -2.17 1.17 0.61 1.20 0.00 0.00 173.24 174.67 3kun n GLY 112 N -2.01 0.74 3.93 9.45 0.00 -1.26 -4.92 105.19 111.12 3kun n GLY 112 Ca 0.07 -0.33 -0.29 0.00 0.00 0.00 0.00 46.02 45.47 3kun n GLY 112 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3kun s GLN 113 N -1.63 3.44 -0.11 1.61 2.00 -1.26 -5.01 119.66 118.71 3kun s GLN 113 Ca 0.20 -0.51 -0.05 0.00 -2.00 0.00 0.00 55.36 53.00 3kun s GLN 113 Cb 0.12 -3.00 -0.18 0.00 0.80 0.00 0.00 33.01 30.74 3kun s GLN 113 CO 0.12 0.57 3.38 -1.13 -0.50 0.00 0.00 175.29 177.72 3kun n SER 114 N -0.10 5.53 -4.76 6.67 3.41 -1.26 -4.95 113.62 118.16 3kun n SER 114 Ca -0.06 -2.65 -0.37 0.00 -0.26 0.00 0.00 58.87 55.53 3kun n SER 114 Cb 0.52 -1.37 0.02 0.00 -0.26 0.00 0.00 64.21 63.13 3kun n SER 114 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 3kun s PHE 115 N 0.33 2.48 -1.21 7.33 0.08 -1.26 -4.74 117.98 120.99 3kun s PHE 115 Ca 0.63 1.48 -0.12 0.00 0.12 0.00 0.00 56.93 59.04 3kun s PHE 115 Cb 0.33 -3.55 0.19 0.00 -0.57 0.00 0.00 43.02 39.42 3kun s PHE 115 CO -0.05 -2.23 1.48 -3.47 -0.10 0.00 0.00 175.22 170.84 3kun n ASP 116 N -1.14 5.28 -0.27 1.36 4.64 -1.26 -4.84 116.55 120.32 3kun n ASP 116 Ca 0.11 -3.02 0.02 0.00 -1.38 0.00 0.00 54.79 50.52 3kun n ASP 116 Cb 0.48 -1.52 0.24 0.00 -1.04 0.00 0.00 41.12 39.28 3kun n ASP 116 CO 0.00 0.00 0.00 0.28 -0.82 0.00 0.00 177.20 176.66 3kun h SER 117 N 6.77 0.90 -0.54 1.67 0.02 -1.93 -1.79 113.55 118.65 3kun h SER 117 Ca 0.31 -0.01 -0.04 0.00 -0.84 0.00 0.00 61.79 61.21 3kun h SER 117 Cb 0.82 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 63.13 3kun h SER 117 CO 1.29 0.61 0.19 -0.61 -1.14 0.00 0.00 176.83 177.17 3kun h GLN 118 N 1.04 0.87 -0.45 3.45 5.75 -1.96 -1.41 115.11 122.39 3kun h GLN 118 Ca 0.34 -0.16 -0.09 0.00 -0.15 0.00 0.00 58.65 58.59 3kun h GLN 118 Cb 0.06 -0.14 -0.02 0.00 1.07 0.00 0.00 27.48 28.45 3kun h GLN 118 CO -0.11 0.75 -0.10 0.66 -2.65 0.00 0.00 178.83 177.39 3kun h SER 119 N 0.85 0.80 -0.15 -0.69 4.64 -1.75 -1.24 113.55 116.02 3kun h SER 119 Ca 0.19 -0.24 -0.08 0.00 -0.47 0.00 0.00 61.79 61.20 3kun h SER 119 Cb 0.23 -0.22 -0.02 0.00 -0.31 0.00 0.00 62.40 62.09 3kun h SER 119 CO -0.01 0.92 -0.14 -0.50 -0.87 0.00 0.00 176.83 176.23 3kun h TRP 120 N 0.74 0.56 0.04 4.77 4.06 -1.15 0.10 115.95 125.07 3kun h TRP 120 Ca 0.13 -0.09 -0.00 0.00 2.06 0.00 0.00 58.89 60.98 3kun h TRP 120 Cb 0.58 -0.15 0.00 0.00 -1.00 0.00 0.00 29.16 28.59 3kun h TRP 120 CO 0.03 0.64 -0.02 0.22 -3.56 0.00 0.00 178.44 175.76 3kun h ASP 121 N 0.48 -0.04 -0.34 -3.49 1.82 -0.95 -0.66 116.42 113.23 3kun h ASP 121 Ca 0.09 -0.07 0.00 0.00 -0.39 0.00 0.00 57.03 56.66 3kun h ASP 121 Cb 0.53 0.01 -0.02 0.00 0.68 0.00 0.00 39.33 40.53 3kun h ASP 121 CO 0.03 0.05 0.23 -0.09 -1.61 0.00 0.00 179.24 177.85 3kun h ARG 122 N -0.13 0.45 -0.51 0.28 2.43 -0.97 -1.65 114.38 114.27 3kun h ARG 122 Ca -0.00 -0.03 0.05 0.00 -0.81 0.00 0.00 59.98 59.19 3kun h ARG 122 Cb 0.11 -0.10 -0.05 0.00 -0.42 0.00 0.00 29.97 29.51 3kun h ARG 122 CO 0.01 0.30 0.24 0.35 -1.51 0.00 0.00 179.97 179.35 3kun h PHE 123 N 0.46 0.43 -0.53 2.20 3.57 -0.68 0.50 116.94 122.90 3kun h PHE 123 Ca 0.13 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.65 3kun h PHE 123 Cb -0.05 -0.12 -0.03 0.00 2.79 0.00 0.00 35.95 38.54 3kun h PHE 123 CO -0.05 0.19 0.34 0.78 -2.23 0.00 0.00 178.31 177.33 3kun h GLY 124 N 0.46 0.75 1.10 2.40 0.00 -0.79 0.15 103.07 107.13 3kun h GLY 124 Ca 0.24 -0.29 -0.09 0.00 0.00 0.00 0.00 47.33 47.18 3kun h GLY 124 CO -0.19 0.29 0.02 0.50 0.00 0.00 0.00 176.54 177.16 3kun h LYS 125 N 0.71 1.08 -0.40 4.80 1.57 -0.89 -0.77 116.57 122.67 3kun h LYS 125 Ca 0.19 -0.33 -0.09 0.00 -1.87 0.00 0.00 60.65 58.55 3kun h LYS 125 Cb -0.05 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.13 3kun h LYS 125 CO -0.04 1.04 -0.12 -0.91 -0.57 0.00 0.00 179.45 178.85 3kun h ASN 126 N 0.99 0.69 -0.41 0.86 2.35 -0.58 -1.64 115.58 117.85 3kun h ASN 126 Ca 0.18 -0.20 -0.04 0.00 -0.55 0.00 0.00 56.30 55.68 3kun h ASN 126 Cb 0.54 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.71 3kun h ASN 126 CO 0.03 0.84 0.09 0.25 -1.65 0.00 0.00 177.43 176.98 3kun h LEU 127 N 0.64 0.64 -0.48 1.61 5.85 -0.40 -1.46 115.31 121.71 3kun h LEU 127 Ca 0.11 -0.24 0.06 0.00 0.84 0.00 0.00 57.88 58.65 3kun h LEU 127 Cb 0.57 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 41.38 3kun h LEU 127 CO 0.04 0.72 0.17 0.58 -0.34 0.00 0.00 178.44 179.60 3kun h VAL 128 N 0.53 0.84 -0.52 1.05 2.07 -0.93 0.16 116.25 119.45 3kun h VAL 128 Ca 0.13 -0.12 0.05 0.00 0.82 0.00 0.00 66.70 67.58 3kun h VAL 128 Cb 0.34 0.47 -0.05 0.00 -1.52 0.00 0.00 31.29 30.53 3kun h VAL 128 CO 0.00 0.06 0.24 0.28 0.02 0.00 0.00 177.57 178.18 3kun h SER 129 N 0.34 0.32 -0.31 0.57 0.02 -1.12 -1.45 113.55 111.93 3kun h SER 129 Ca 0.23 0.04 -0.12 0.00 -0.84 0.00 0.00 61.79 61.10 3kun h SER 129 Cb 0.24 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.75 3kun h SER 129 CO -0.24 0.22 -0.23 0.00 -1.14 0.00 0.00 176.83 175.44 3kun h ALA 130 N 1.30 0.84 -0.53 3.77 0.00 -0.52 -1.40 119.26 122.71 3kun h ALA 130 Ca 0.24 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 3kun h ALA 130 Cb 0.18 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3kun h ALA 130 CO -0.19 0.64 0.26 -0.07 0.00 0.00 0.00 179.25 179.89 3kun h LEU 131 N 0.70 0.69 -0.32 0.00 3.38 -0.38 -1.18 115.31 118.20 3kun h LEU 131 Ca 0.09 -0.13 0.03 0.00 0.09 0.00 0.00 57.88 57.97 3kun h LEU 131 Cb 0.76 -0.18 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 3kun h LEU 131 CO 0.06 0.63 0.13 0.28 0.09 0.00 0.00 178.44 179.62 3kun h SER 132 N 0.71 0.16 -0.08 -0.43 0.02 -1.08 -1.38 113.55 111.48 3kun h SER 132 Ca 0.18 0.03 -0.00 0.00 -0.84 0.00 0.00 61.79 61.16 3kun h SER 132 Cb 0.12 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.66 3kun h SER 132 CO -0.02 0.13 0.04 -1.28 -1.14 0.00 0.00 176.83 174.56 3kun h SER 133 N 0.28 0.11 0.06 3.07 0.87 -0.98 -0.82 113.55 116.14 3kun h SER 133 Ca 0.14 -0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.70 3kun h SER 133 Cb 0.09 -0.03 0.00 0.00 -0.44 0.00 0.00 62.40 62.03 3kun h SER 133 CO -0.13 0.09 -0.03 0.00 -0.53 0.00 0.00 176.83 176.23 3kun n ALA 134 N -2.52 2.67 0.00 6.23 0.00 -0.47 -4.93 120.51 121.48 3kun n ALA 134 Ca -0.02 -0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.08 3kun n ALA 134 Cb 0.10 -1.29 0.00 0.00 0.00 0.00 0.00 19.45 18.26 3kun n ALA 134 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kun n GLY 135 N 1.15 0.80 3.75 0.00 0.00 -0.31 -4.97 105.19 105.60 3kun n GLY 135 Ca 0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 3kun n GLY 135 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 3kun s MET 136 N -0.44 4.34 0.00 1.61 0.00 -0.58 -4.98 119.30 119.25 3kun s MET 136 Ca 0.00 2.17 0.31 0.00 0.00 0.00 0.00 55.69 58.17 3kun s MET 136 Cb 0.00 -3.13 1.84 0.00 0.00 0.00 0.00 34.83 33.53 3kun s MET 136 CO 0.00 -0.28 2.16 1.17 0.00 0.00 0.00 175.02 178.07