#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1umj s ILE 2 N 0.00 0.56 -0.08 3.17 -4.36 -0.14 -2.49 121.20 117.85 1umj s ILE 2 Ca 0.00 -1.94 -0.00 0.00 -0.26 0.00 0.00 60.65 58.44 1umj s ILE 2 Cb 0.00 -1.94 -0.03 0.00 1.25 0.00 0.00 42.46 41.74 1umj s ILE 2 CO 0.00 -0.62 -0.04 -0.63 0.24 0.00 0.00 174.94 173.88 1umj s ILE 3 N -3.73 3.92 -0.08 8.37 1.01 0.00 -2.18 121.20 128.51 1umj s ILE 3 Ca 0.19 -0.39 0.03 0.00 0.00 0.00 0.00 60.65 60.48 1umj s ILE 3 Cb 0.06 -2.63 0.01 0.00 0.01 0.00 0.00 42.46 39.92 1umj s ILE 3 CO 0.00 0.59 -0.15 -0.69 0.00 0.00 0.00 174.94 174.69 1umj s VAL 4 N -0.75 1.41 -0.09 2.92 1.01 0.73 -0.95 120.40 124.68 1umj s VAL 4 Ca 0.11 -0.63 0.01 0.00 0.00 0.00 0.00 61.98 61.47 1umj s VAL 4 Cb -0.11 -1.27 -0.02 0.00 0.00 0.00 0.00 36.38 34.98 1umj s VAL 4 CO 0.02 0.42 -0.12 -0.47 0.00 0.00 0.00 175.10 174.95 1umj s TYR 5 N 0.65 2.81 0.12 5.22 5.04 0.39 0.27 117.35 131.85 1umj s TYR 5 Ca -0.14 -0.32 -0.09 0.00 -2.44 0.00 0.00 57.07 54.08 1umj s TYR 5 Cb -0.16 -1.75 -0.00 0.00 0.35 0.00 0.00 41.96 40.39 1umj s TYR 5 CO 0.04 0.04 0.24 -0.08 -1.34 0.00 0.00 175.55 174.45 1umj s THR 6 N -0.24 0.11 0.10 4.34 -1.32 -0.64 -1.07 115.64 116.92 1umj s THR 6 Ca 0.02 -1.24 0.06 0.00 -1.21 0.00 0.00 61.69 59.31 1umj s THR 6 Cb -0.13 -1.55 -0.03 0.00 -1.51 0.00 0.00 72.50 69.28 1umj s THR 6 CO 0.03 -0.48 -0.15 0.42 -2.21 0.00 0.00 174.62 172.22 1umj s THR 7 N -3.90 1.31 0.14 5.08 -4.23 -1.26 -0.35 115.64 112.43 1umj s THR 7 Ca 0.10 -1.56 0.08 0.00 -1.18 0.00 0.00 61.69 59.13 1umj s THR 7 Cb 0.04 -1.39 -0.04 0.00 1.34 0.00 0.00 72.50 72.45 1umj s THR 7 CO -0.06 -0.31 -0.19 -0.36 -0.54 0.00 0.00 174.62 173.16 1umj s PHE 8 N -1.73 1.77 0.15 3.99 0.08 0.51 -4.79 117.98 117.96 1umj s PHE 8 Ca 0.05 -0.46 0.35 0.00 0.12 0.00 0.00 56.93 56.99 1umj s PHE 8 Cb -0.07 -0.92 1.46 0.00 -0.57 0.00 0.00 43.02 42.92 1umj s PHE 8 CO 0.03 0.27 2.02 -1.00 -0.10 0.00 0.00 175.22 176.43 1umj h PRO 9 N 3.59 0.00 -3.01 0.24 0.13 -1.90 0.60 132.00 131.65 1umj h PRO 9 Ca -0.43 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.76 1umj h PRO 9 Cb 1.20 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.28 1umj h PRO 9 CO 0.47 0.00 0.23 0.16 -0.23 0.00 0.00 178.00 178.63 1umj s ASP 10 N -5.62 -0.23 0.19 1.44 1.47 -1.26 -4.62 116.67 108.03 1umj s ASP 10 Ca 0.01 -0.67 -0.08 0.00 1.18 0.00 0.00 52.55 52.99 1umj s ASP 10 Cb 0.09 0.74 0.09 0.00 -0.34 0.00 0.00 42.92 43.50 1umj s ASP 10 CO 0.53 -1.38 1.59 -0.50 0.68 0.00 0.00 175.17 176.09 1umj h TRP 11 N 2.00 1.04 -0.40 2.11 4.06 -1.95 -1.81 115.95 121.00 1umj h TRP 11 Ca -0.20 -0.24 0.04 0.00 2.06 0.00 0.00 58.89 60.55 1umj h TRP 11 Cb 1.25 -0.25 -0.04 0.00 -1.00 0.00 0.00 29.16 29.12 1umj h TRP 11 CO 0.52 1.03 0.16 1.49 -3.56 0.00 0.00 178.44 178.08 1umj h GLU 12 N 0.80 0.32 -0.11 0.49 4.81 -1.99 -0.01 114.58 118.89 1umj h GLU 12 Ca 0.11 -0.02 -0.21 0.00 -0.13 0.00 0.00 59.36 59.12 1umj h GLU 12 Cb 0.74 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.05 1umj h GLU 12 CO 0.06 0.21 -0.76 0.66 -0.73 0.00 0.00 179.01 178.45 1umj h SER 13 N 0.33 0.71 -0.62 1.04 4.64 -1.97 -2.23 113.55 115.46 1umj h SER 13 Ca 0.18 -0.47 -0.05 0.00 -0.47 0.00 0.00 61.79 60.98 1umj h SER 13 Cb 0.14 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 62.00 1umj h SER 13 CO -0.17 1.24 0.19 0.00 -0.87 0.00 0.00 176.83 177.23 1umj h ALA 14 N 0.74 0.81 -0.20 5.18 0.00 -1.02 -1.39 119.26 123.38 1umj h ALA 14 Ca -0.04 -0.21 -0.18 0.00 0.00 0.00 0.00 54.91 54.48 1umj h ALA 14 Cb 1.36 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.92 1umj h ALA 14 CO 0.14 0.48 -0.62 0.93 0.00 0.00 0.00 179.25 180.18 1umj h GLU 15 N 0.88 0.68 -0.16 0.00 5.08 -1.02 -1.17 114.58 118.87 1umj h GLU 15 Ca 0.20 -0.47 -0.01 0.00 -1.00 0.00 0.00 59.36 58.08 1umj h GLU 15 Cb 0.29 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1umj h GLU 15 CO -0.01 1.09 0.08 0.87 -1.00 0.00 0.00 179.01 180.04 1umj h LYS 16 N 0.51 0.23 -0.38 2.33 1.57 -1.23 -1.41 116.57 118.19 1umj h LYS 16 Ca -0.01 -0.03 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1umj h LYS 16 Cb 1.21 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.46 1umj h LYS 16 CO 0.12 0.28 -0.12 0.28 -0.57 0.00 0.00 179.45 179.44 1umj h VAL 17 N 0.13 1.28 0.00 0.50 2.07 -1.24 -2.11 116.25 116.88 1umj h VAL 17 Ca 0.06 -1.22 -0.10 0.00 0.82 0.00 0.00 66.70 66.26 1umj h VAL 17 Cb 0.12 1.28 -0.01 0.00 -1.52 0.00 0.00 31.29 31.15 1umj h VAL 17 CO -0.01 0.40 -0.48 -0.37 0.02 0.00 0.00 177.57 177.13 1umj h VAL 18 N 0.55 1.23 -0.62 2.57 -1.51 -1.14 -0.67 116.25 116.65 1umj h VAL 18 Ca 0.09 -1.73 -0.06 0.00 -1.23 0.00 0.00 66.70 63.77 1umj h VAL 18 Cb 0.65 1.96 -0.03 0.00 -2.13 0.00 0.00 31.29 31.74 1umj h VAL 18 CO 0.04 0.47 0.14 0.11 -1.23 0.00 0.00 177.57 177.10 1umj h LYS 19 N 0.00 1.01 -0.80 5.19 1.57 -1.19 -0.61 116.57 121.73 1umj h LYS 19 Ca -0.00 -0.25 -0.03 0.00 -1.87 0.00 0.00 60.65 58.50 1umj h LYS 19 Cb 0.92 -0.13 -0.04 0.00 0.08 0.00 0.00 32.23 33.07 1umj h LYS 19 CO 0.06 0.92 0.39 1.15 -0.57 0.00 0.00 179.45 181.41 1umj h THR 20 N 0.92 1.25 -0.30 -0.16 2.02 -0.88 0.68 112.91 116.44 1umj h THR 20 Ca 0.19 -0.69 -0.10 0.00 0.77 0.00 0.00 66.41 66.58 1umj h THR 20 Cb 0.38 0.23 -0.01 0.00 -1.74 0.00 0.00 68.15 67.00 1umj h THR 20 CO 0.01 0.30 -0.24 -0.07 0.37 0.00 0.00 175.52 175.88 1umj h LEU 21 N 1.14 0.58 -0.23 2.58 3.38 -0.75 -1.42 115.31 120.59 1umj h LEU 21 Ca 0.28 -0.20 -0.09 0.00 0.09 0.00 0.00 57.88 57.95 1umj h LEU 21 Cb 0.11 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.70 1umj h LEU 21 CO -0.04 0.82 -0.23 -0.07 0.09 0.00 0.00 178.44 179.01 1umj h LEU 22 N 0.51 0.60 -1.47 1.67 3.38 -0.73 -0.37 115.31 118.90 1umj h LEU 22 Ca 0.07 -0.47 0.05 0.00 0.09 0.00 0.00 57.88 57.62 1umj h LEU 22 Cb 0.69 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 41.23 1umj h LEU 22 CO 0.05 0.95 0.41 0.11 0.09 0.00 0.00 178.44 180.06 1umj h LYS 23 N 0.26 0.65 -0.13 1.13 1.57 -0.65 -0.54 116.57 118.85 1umj h LYS 23 Ca 0.04 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1umj h LYS 23 Cb 0.78 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1umj h LYS 23 CO 0.06 0.43 0.00 0.39 -0.57 0.00 0.00 179.45 179.75 1umj n GLU 24 N -4.47 1.54 -2.72 3.15 1.02 -0.55 -4.93 120.64 113.67 1umj n GLU 24 Ca 0.08 -0.81 -0.19 0.00 -0.02 0.00 0.00 57.16 56.22 1umj n GLU 24 Cb 0.19 -1.35 0.00 0.00 -0.02 0.00 0.00 31.44 30.27 1umj n GLU 24 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1umj n ARG 25 N 0.04 -2.98 0.08 3.49 5.12 -0.21 -4.82 116.66 117.38 1umj n ARG 25 Ca 0.15 0.81 0.12 0.00 -1.93 0.00 0.00 57.85 56.99 1umj n ARG 25 Cb 0.26 -5.52 0.10 0.00 -1.16 0.00 0.00 32.46 26.14 1umj n ARG 25 CO 0.00 0.00 0.00 -0.07 -1.93 0.00 0.00 177.63 175.63 1umj h LEU 26 N -0.53 0.00 -8.02 0.55 3.38 -1.32 -1.53 115.31 107.84 1umj h LEU 26 Ca -0.45 -0.15 -0.14 0.00 0.09 0.00 0.00 57.88 57.23 1umj h LEU 26 Cb 1.32 0.00 -0.18 0.00 0.09 0.00 0.00 40.66 41.89 1umj h LEU 26 CO 0.51 0.08 -0.63 0.27 0.09 0.00 0.00 178.44 178.76 1umj s ILE 27 N -3.23 0.15 -0.01 1.22 -4.36 -1.24 -4.76 121.20 108.96 1umj s ILE 27 Ca 0.04 -1.21 0.11 0.00 -0.26 0.00 0.00 60.65 59.33 1umj s ILE 27 Cb 0.12 -0.81 -0.23 0.00 1.25 0.00 0.00 42.46 42.79 1umj s ILE 27 CO 0.75 -0.67 0.78 0.00 0.24 0.00 0.00 174.94 176.04 1umj h ALA 28 N 3.91 0.67 -2.17 2.27 0.00 -1.42 -3.43 119.26 119.11 1umj h ALA 28 Ca -0.33 -1.35 0.12 0.00 0.00 0.00 0.00 54.91 53.35 1umj h ALA 28 Cb 1.18 0.37 -0.16 0.00 0.00 0.00 0.00 17.79 19.18 1umj h ALA 28 CO 0.51 1.51 0.52 0.00 0.00 0.00 0.00 179.25 181.78 1umj s ALA 30 N -2.90 0.74 -0.18 0.00 0.00 -1.26 -1.75 121.76 116.41 1umj s ALA 30 Ca 0.05 -0.45 0.01 0.00 0.00 0.00 0.00 51.96 51.56 1umj s ALA 30 Cb -0.01 -0.16 0.02 0.00 0.00 0.00 0.00 23.12 22.97 1umj s ALA 30 CO -0.08 0.16 -0.18 -0.80 0.00 0.00 0.00 175.76 174.86 1umj s ASN 31 N -0.42 3.27 -0.07 0.00 0.02 -0.04 -4.96 114.94 112.74 1umj s ASN 31 Ca 0.02 -0.61 0.02 0.00 -1.02 0.00 0.00 52.86 51.27 1umj s ASN 31 Cb -0.04 -1.51 -0.03 0.00 0.02 0.00 0.00 41.25 39.69 1umj s ASN 31 CO -0.00 0.01 -0.12 -0.76 0.02 0.00 0.00 177.10 176.25 1umj s LEU 32 N 1.25 2.88 -0.11 0.60 1.43 -1.26 -0.79 118.68 122.69 1umj s LEU 32 Ca 0.04 -0.16 -0.25 0.00 -1.03 0.00 0.00 54.13 52.73 1umj s LEU 32 Cb -0.13 -1.61 0.06 0.00 0.03 0.00 0.00 46.19 44.54 1umj s LEU 32 CO -0.10 0.32 0.60 0.00 0.23 0.00 0.00 176.35 177.40 1umj s ARG 33 N -0.59 0.88 0.60 1.70 3.03 -0.50 -4.99 118.95 119.08 1umj s ARG 33 Ca 0.08 0.39 -0.17 0.00 2.03 0.00 0.00 55.73 58.06 1umj s ARG 33 Cb -0.11 0.42 -0.03 0.00 -1.03 0.00 0.00 34.95 34.19 1umj s ARG 33 CO 0.01 -0.22 1.12 -1.21 -1.13 0.00 0.00 175.30 173.87 1umj s GLU 34 N -0.70 3.11 0.20 3.89 2.02 -1.26 -0.67 118.70 125.30 1umj s GLU 34 Ca -0.08 1.50 -0.13 0.00 0.02 0.00 0.00 54.97 56.28 1umj s GLU 34 Cb -0.02 -1.98 0.00 0.00 0.10 0.00 0.00 34.13 32.23 1umj s GLU 34 CO 0.06 -1.02 0.42 -3.38 0.02 0.00 0.00 175.26 171.36 1umj s HIS 35 N -2.05 0.23 -0.22 1.61 -3.43 -0.66 -4.83 115.29 105.94 1umj s HIS 35 Ca 0.70 -0.58 -0.08 0.00 -0.80 0.00 0.00 55.06 54.30 1umj s HIS 35 Cb -0.22 0.16 -0.04 0.00 -1.43 0.00 0.00 32.58 31.05 1umj s HIS 35 CO 0.34 -0.87 0.08 1.03 -2.00 0.00 0.00 174.74 173.32 1umj s ARG 36 N -3.95 3.87 -0.09 -0.38 0.52 -1.26 -1.43 118.95 116.22 1umj s ARG 36 Ca 0.16 -0.38 -0.03 0.00 -0.52 0.00 0.00 55.73 54.96 1umj s ARG 36 Cb 0.01 -3.31 -0.04 0.00 0.52 0.00 0.00 34.95 32.13 1umj s ARG 36 CO 0.02 0.06 0.05 0.00 0.02 0.00 0.00 175.30 175.45 1umj s ALA 37 N 0.97 3.50 -0.10 2.13 0.00 -0.18 -4.96 121.76 123.12 1umj s ALA 37 Ca 0.04 -0.76 0.01 0.00 0.00 0.00 0.00 51.96 51.25 1umj s ALA 37 Cb -0.14 -1.64 0.02 0.00 0.00 0.00 0.00 23.12 21.36 1umj s ALA 37 CO 0.03 0.61 -0.10 -0.06 0.00 0.00 0.00 175.76 176.24 1umj s PHE 38 N -0.96 1.59 0.25 0.00 0.40 -1.26 -1.85 117.98 116.16 1umj s PHE 38 Ca 0.15 -0.75 -0.22 0.00 -0.60 0.00 0.00 56.93 55.51 1umj s PHE 38 Cb -0.12 -1.24 0.03 0.00 0.51 0.00 0.00 43.02 42.21 1umj s PHE 38 CO 0.04 -0.46 0.78 1.52 0.70 0.00 0.00 175.22 177.80 1umj s TYR 39 N 1.30 -0.17 -0.15 0.36 1.13 -0.58 -4.97 117.35 114.27 1umj s TYR 39 Ca -0.02 -0.26 -0.23 0.00 -1.41 0.00 0.00 57.07 55.15 1umj s TYR 39 Cb -0.14 0.70 -0.03 0.00 -1.10 0.00 0.00 41.96 41.39 1umj s TYR 39 CO -0.04 -1.15 0.71 -1.58 -2.51 0.00 0.00 175.55 170.97 1umj s TRP 40 N -3.74 3.45 -0.78 -3.49 0.52 -1.26 0.67 118.94 114.30 1umj s TRP 40 Ca 0.11 1.12 -0.02 0.00 0.02 0.00 0.00 56.10 57.33 1umj s TRP 40 Cb -0.05 -2.86 0.27 0.00 -1.15 0.00 0.00 33.47 29.68 1umj s TRP 40 CO 0.06 -0.11 2.21 1.87 0.02 0.00 0.00 176.95 181.00 1umj n TRP 41 N 4.71 2.61 -2.96 -1.98 -0.00 -0.80 -4.81 117.44 114.21 1umj n TRP 41 Ca 0.00 -2.26 -0.12 0.00 -0.00 0.00 0.00 57.50 55.13 1umj n TRP 41 Cb 0.50 -1.26 0.01 0.00 -0.00 0.00 0.00 31.31 30.57 1umj n TRP 41 CO 0.00 0.00 0.00 0.39 -0.00 0.00 0.00 177.69 178.08 1umj n GLU 42 N -0.09 -2.40 0.00 5.87 -0.58 -1.26 -4.47 120.64 117.71 1umj n GLU 42 Ca 0.52 2.06 0.00 0.00 -0.42 0.00 0.00 57.16 59.32 1umj n GLU 42 Cb 0.31 -4.83 0.00 0.00 -0.57 0.00 0.00 31.44 26.35 1umj n GLU 42 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1umj n GLY 43 N -0.06 2.97 3.08 0.62 0.00 -1.26 -5.09 105.19 105.45 1umj n GLY 43 Ca 0.06 -0.64 -0.12 0.00 0.00 0.00 0.00 46.02 45.33 1umj n GLY 43 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1umj s LYS 44 N 0.00 0.59 0.04 1.61 1.02 -1.26 -5.12 119.74 116.61 1umj s LYS 44 Ca 0.00 -0.92 -0.30 0.00 0.02 0.00 0.00 55.97 54.77 1umj s LYS 44 Cb 0.00 -0.19 -0.07 0.00 -0.52 0.00 0.00 37.83 37.05 1umj s LYS 44 CO 0.00 0.01 1.56 0.42 -0.92 0.00 0.00 175.35 176.42 1umj s ILE 45 N -2.12 3.32 0.13 2.17 -1.09 -1.26 -1.90 121.20 120.45 1umj s ILE 45 Ca -0.04 0.72 0.09 0.00 -2.23 0.00 0.00 60.65 59.20 1umj s ILE 45 Cb -0.05 -3.47 -0.04 0.00 -1.58 0.00 0.00 42.46 37.32 1umj s ILE 45 CO -0.02 -0.01 -0.17 -1.61 -1.23 0.00 0.00 174.94 171.90 1umj s GLU 46 N 2.64 1.80 -0.01 2.79 0.41 0.21 -4.94 118.70 121.60 1umj s GLU 46 Ca 0.70 -1.22 0.05 0.00 -0.41 0.00 0.00 54.97 54.09 1umj s GLU 46 Cb -0.36 -2.10 -0.01 0.00 -1.78 0.00 0.00 34.13 29.88 1umj s GLU 46 CO 0.30 0.47 -0.16 -1.21 -0.49 0.00 0.00 175.26 174.17 1umj s GLU 47 N -2.28 1.32 -0.08 1.61 2.02 -1.26 -1.52 118.70 118.51 1umj s GLU 47 Ca 0.19 -0.57 -0.30 0.00 0.02 0.00 0.00 54.97 54.31 1umj s GLU 47 Cb -0.10 -1.26 0.12 0.00 0.10 0.00 0.00 34.13 32.98 1umj s GLU 47 CO 0.11 0.33 0.97 0.16 0.02 0.00 0.00 175.26 176.85 1umj s ASP 48 N -0.33 -0.33 0.10 -0.19 3.84 -0.77 -4.99 116.67 114.01 1umj s ASP 48 Ca 0.05 0.11 -0.28 0.00 -0.00 0.00 0.00 52.55 52.43 1umj s ASP 48 Cb -0.07 0.32 -0.06 0.00 -1.38 0.00 0.00 42.92 41.73 1umj s ASP 48 CO -0.00 -0.47 0.90 -0.75 -0.00 0.00 0.00 175.17 174.84 1umj s LYS 49 N -2.42 4.65 0.32 2.11 2.20 -1.26 -1.01 119.74 124.32 1umj s LYS 49 Ca 0.04 1.33 0.03 0.00 -0.36 0.00 0.00 55.97 57.01 1umj s LYS 49 Cb -0.01 -3.36 -0.04 0.00 -1.51 0.00 0.00 37.83 32.91 1umj s LYS 49 CO -0.05 0.27 0.13 -1.21 -0.36 0.00 0.00 175.35 174.13 1umj s GLU 50 N -0.15 1.64 -0.24 4.03 2.02 -0.51 -4.77 118.70 120.71 1umj s GLU 50 Ca 0.44 -1.94 -0.00 0.00 0.02 0.00 0.00 54.97 53.49 1umj s GLU 50 Cb -0.23 -0.32 0.03 0.00 0.10 0.00 0.00 34.13 33.72 1umj s GLU 50 CO 0.28 -0.40 -0.10 0.08 0.02 0.00 0.00 175.26 175.14 1umj s VAL 51 N -3.51 2.56 0.18 2.63 1.01 0.20 -1.66 120.40 121.81 1umj s VAL 51 Ca 0.34 -1.17 -0.27 0.00 0.00 0.00 0.00 61.98 60.88 1umj s VAL 51 Cb 0.05 -2.32 -0.08 0.00 0.00 0.00 0.00 36.38 34.04 1umj s VAL 51 CO 0.16 0.19 0.83 -0.83 0.00 0.00 0.00 175.10 175.46 1umj s GLY 52 N 1.26 2.98 -0.11 4.51 0.00 0.15 -0.36 107.32 115.75 1umj s GLY 52 Ca -0.01 0.45 0.02 0.00 0.00 0.00 0.00 44.72 45.17 1umj s GLY 52 CO -0.06 1.00 -0.16 0.00 0.00 0.00 0.00 173.10 173.89 1umj s ALA 53 N -1.07 1.75 -0.33 3.20 0.00 0.53 -1.41 121.76 124.43 1umj s ALA 53 Ca 0.38 -0.77 -0.09 0.00 0.00 0.00 0.00 51.96 51.48 1umj s ALA 53 Cb -0.24 -0.86 0.01 0.00 0.00 0.00 0.00 23.12 22.03 1umj s ALA 53 CO 0.28 -0.10 0.14 0.42 0.00 0.00 0.00 175.76 176.50 1umj s ILE 54 N 1.02 4.34 -0.10 0.00 1.01 0.03 -1.62 121.20 125.88 1umj s ILE 54 Ca -0.06 -0.69 -0.03 0.00 0.00 0.00 0.00 60.65 59.87 1umj s ILE 54 Cb -0.15 -3.30 -0.03 0.00 0.01 0.00 0.00 42.46 38.99 1umj s ILE 54 CO -0.02 -0.04 0.01 -0.76 0.00 0.00 0.00 174.94 174.13 1umj s LEU 55 N 1.54 3.62 -0.17 2.97 1.43 0.14 -0.86 118.68 127.35 1umj s LEU 55 Ca 0.03 0.13 -0.00 0.00 -1.03 0.00 0.00 54.13 53.26 1umj s LEU 55 Cb -0.18 -1.84 0.00 0.00 0.03 0.00 0.00 46.19 44.20 1umj s LEU 55 CO 0.05 0.34 -0.15 -0.54 0.23 0.00 0.00 176.35 176.29 1umj s LYS 56 N -0.68 3.18 0.22 1.70 3.01 -0.72 -0.19 119.74 126.26 1umj s LYS 56 Ca 0.11 -0.75 -0.04 0.00 -1.01 0.00 0.00 55.97 54.28 1umj s LYS 56 Cb -0.12 -2.68 0.02 0.00 -1.01 0.00 0.00 37.83 34.04 1umj s LYS 56 CO 0.02 -0.09 0.36 -2.37 0.51 0.00 0.00 175.35 173.78 1umj n THR 57 N 4.36 0.00 -2.66 2.17 5.66 -0.93 -1.12 114.28 121.77 1umj n THR 57 Ca -0.19 -0.88 -0.34 0.00 -3.05 0.00 0.00 64.05 59.59 1umj n THR 57 Cb 0.51 0.62 -0.05 0.00 -1.55 0.00 0.00 70.33 69.86 1umj n THR 57 CO 0.00 0.00 0.00 -0.13 -3.05 0.00 0.00 175.07 171.89 1umj s ARG 58 N -2.31 4.07 0.25 1.09 0.52 -1.26 -0.97 118.95 120.33 1umj s ARG 58 Ca 0.14 1.29 -0.04 0.00 -0.52 0.00 0.00 55.73 56.60 1umj s ARG 58 Cb -0.01 -2.24 0.38 0.00 0.52 0.00 0.00 34.95 33.60 1umj s ARG 58 CO 0.10 -0.19 1.84 0.93 0.02 0.00 0.00 175.30 178.00 1umj h GLU 59 N 1.94 0.91 0.00 3.54 5.08 -1.92 -2.05 114.58 122.09 1umj h GLU 59 Ca -0.49 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 57.82 1umj h GLU 59 Cb 1.20 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 30.25 1umj h GLU 59 CO 0.61 0.60 0.00 -0.40 -1.00 0.00 0.00 179.01 178.82 1umj n ASP 60 N -4.65 0.00 -0.93 1.42 3.85 -1.26 -2.45 116.55 112.53 1umj n ASP 60 Ca 0.14 -1.07 0.11 0.00 -0.71 0.00 0.00 54.79 53.26 1umj n ASP 60 Cb 0.23 0.00 0.12 0.00 -1.35 0.00 0.00 41.12 40.12 1umj n ASP 60 CO 0.00 0.00 0.00 0.18 -1.01 0.00 0.00 177.20 176.37 1umj n LEU 61 N -0.93 2.97 0.07 -2.12 4.77 -0.77 -4.69 117.00 116.31 1umj n LEU 61 Ca 0.19 -1.13 -0.13 0.00 -0.03 0.00 0.00 56.01 54.91 1umj n LEU 61 Cb 0.09 -0.06 -0.06 0.00 -2.33 0.00 0.00 43.42 41.06 1umj n LEU 61 CO 0.14 0.54 0.62 -0.25 -1.33 0.00 0.00 177.39 177.11 1umj h TRP 62 N 4.28 -1.02 -0.80 -1.77 2.91 -1.54 -0.53 115.95 117.48 1umj h TRP 62 Ca 0.00 0.03 -0.03 0.00 1.13 0.00 0.00 58.89 60.02 1umj h TRP 62 Cb 0.92 0.45 -0.04 0.00 -0.51 0.00 0.00 29.16 29.98 1umj h TRP 62 CO 0.06 -0.46 0.39 0.93 -1.03 0.00 0.00 178.44 178.34 1umj h GLU 63 N -0.53 1.14 -0.46 2.65 4.39 -1.86 0.98 114.58 120.89 1umj h GLU 63 Ca 0.05 -0.16 -0.09 0.00 0.34 0.00 0.00 59.36 59.50 1umj h GLU 63 Cb 0.61 -0.21 -0.02 0.00 -0.10 0.00 0.00 28.75 29.04 1umj h GLU 63 CO -0.28 0.88 -0.05 1.49 -1.16 0.00 0.00 179.01 179.89 1umj h GLU 64 N 1.13 0.85 -0.24 2.33 4.81 -1.85 -1.68 114.58 119.93 1umj h GLU 64 Ca 0.28 -0.30 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 1umj h GLU 64 Cb 0.11 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 29.41 1umj h GLU 64 CO -0.04 0.93 0.10 1.25 -0.73 0.00 0.00 179.01 180.52 1umj h LEU 65 N 0.70 0.33 -0.57 1.64 5.85 -0.77 -0.15 115.31 122.35 1umj h LEU 65 Ca 0.13 -0.16 0.07 0.00 0.84 0.00 0.00 57.88 58.76 1umj h LEU 65 Cb 0.57 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 41.46 1umj h LEU 65 CO 0.03 0.40 0.24 0.50 -0.34 0.00 0.00 178.44 179.28 1umj h LYS 66 N 0.24 0.44 -0.32 1.25 3.64 -0.74 -0.01 116.57 121.07 1umj h LYS 66 Ca 0.08 -0.03 -0.03 0.00 -1.27 0.00 0.00 60.65 59.40 1umj h LYS 66 Cb 0.17 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 1umj h LYS 66 CO -0.01 0.29 0.07 1.49 -2.27 0.00 0.00 179.45 179.03 1umj h GLU 67 N 0.46 0.52 -0.85 1.90 4.57 -0.94 -2.18 114.58 118.06 1umj h GLU 67 Ca 0.27 -0.13 0.01 0.00 -1.18 0.00 0.00 59.36 58.33 1umj h GLU 67 Cb 0.26 -0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 28.75 1umj h GLU 67 CO -0.24 0.59 0.56 -0.09 -1.18 0.00 0.00 179.01 178.65 1umj h ARG 68 N 0.36 1.10 -0.56 1.92 9.65 -0.60 -1.76 114.38 124.50 1umj h ARG 68 Ca 0.10 -0.07 -0.05 0.00 -1.10 0.00 0.00 59.98 58.86 1umj h ARG 68 Cb 0.31 -0.25 -0.03 0.00 -1.39 0.00 0.00 29.97 28.61 1umj h ARG 68 CO 0.00 0.73 0.15 0.82 2.80 0.00 0.00 179.97 184.47 1umj h ILE 69 N 1.13 1.23 -0.85 1.20 2.04 -0.84 -1.51 117.51 119.90 1umj h ILE 69 Ca 0.32 -0.81 -0.03 0.00 1.00 0.00 0.00 64.86 65.34 1umj h ILE 69 Cb -0.11 0.64 -0.04 0.00 -0.74 0.00 0.00 36.82 36.57 1umj h ILE 69 CO -0.08 0.30 0.41 0.11 0.00 0.00 0.00 178.15 178.89 1umj h LYS 70 N 0.83 1.23 -0.55 2.37 1.57 -0.68 -0.33 116.57 121.01 1umj h LYS 70 Ca 0.18 -0.18 -0.09 0.00 -1.87 0.00 0.00 60.65 58.69 1umj h LYS 70 Cb 0.28 -0.22 -0.02 0.00 0.08 0.00 0.00 32.23 32.35 1umj h LYS 70 CO -0.00 0.95 -0.02 0.93 -0.57 0.00 0.00 179.45 180.74 1umj h GLU 71 N 1.22 0.96 0.00 3.15 5.08 -0.88 -3.32 114.58 120.79 1umj h GLU 71 Ca 0.29 -0.30 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 1umj h GLU 71 Cb 0.13 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 1umj h GLU 71 CO -0.04 0.96 -1.48 1.28 -1.00 0.00 0.00 179.01 178.73 1umj n LEU 72 N -4.18 0.56 -4.75 1.33 4.77 -0.62 -4.98 117.00 109.13 1umj n LEU 72 Ca 0.03 0.23 -0.41 0.00 -0.03 0.00 0.00 56.01 55.82 1umj n LEU 72 Cb 0.34 0.03 -0.02 0.00 -2.33 0.00 0.00 43.42 41.44 1umj n LEU 72 CO 0.43 0.00 1.05 -2.28 -1.33 0.00 0.00 177.39 175.27 1umj s HIS 73 N -3.23 3.06 0.32 -1.77 2.46 -0.16 -4.93 115.29 111.05 1umj s HIS 73 Ca -0.04 1.16 0.01 0.00 0.47 0.00 0.00 55.06 56.66 1umj s HIS 73 Cb 0.10 -3.75 0.53 0.00 -0.13 0.00 0.00 32.58 29.33 1umj s HIS 73 CO 0.83 -2.34 1.90 -1.00 -2.47 0.00 0.00 174.74 171.65 1umj h PRO 74 N 4.64 0.75 -6.86 2.88 0.13 -1.92 -3.43 132.00 128.19 1umj h PRO 74 Ca -0.47 -0.12 -0.50 0.00 -0.87 0.00 0.00 66.00 64.05 1umj h PRO 74 Cb 1.22 -0.13 0.02 0.00 0.13 0.00 0.00 31.00 32.24 1umj h PRO 74 CO 0.74 0.63 0.47 0.71 -0.23 0.00 0.00 178.00 180.33 1umj s TYR 75 N -5.31 3.42 0.24 1.56 2.02 -1.26 -4.94 117.35 113.09 1umj s TYR 75 Ca -0.09 1.66 0.04 0.00 -0.37 0.00 0.00 57.07 58.31 1umj s TYR 75 Cb 0.16 -3.28 0.28 0.00 -0.40 0.00 0.00 41.96 38.72 1umj s TYR 75 CO 0.78 -0.71 1.58 -0.44 -1.57 0.00 0.00 175.55 175.19 1umj h ASP 76 N 3.34 0.30 -2.87 2.29 3.45 -1.96 -3.34 116.42 117.63 1umj h ASP 76 Ca -0.47 -0.16 -0.61 0.00 0.43 0.00 0.00 57.03 56.22 1umj h ASP 76 Cb 1.22 -0.09 -0.41 0.00 -0.56 0.00 0.00 39.33 39.49 1umj h ASP 76 CO 0.65 0.79 -0.72 -0.69 -1.57 0.00 0.00 179.24 177.71 1umj s VAL 77 N -3.86 1.96 0.71 -1.35 1.01 -1.26 -5.11 120.40 112.50 1umj s VAL 77 Ca -0.04 -3.66 -0.09 0.00 0.00 0.00 0.00 61.98 58.19 1umj s VAL 77 Cb 0.12 -2.30 0.05 0.00 0.00 0.00 0.00 36.38 34.25 1umj s VAL 77 CO 0.80 -1.08 1.05 -2.16 0.00 0.00 0.00 175.10 173.70 1umj s PRO 78 N -0.87 2.40 -0.14 2.72 0.04 -1.26 -5.03 135.00 132.86 1umj s PRO 78 Ca 0.27 0.02 -0.19 0.00 0.04 0.00 0.00 61.00 61.14 1umj s PRO 78 Cb -0.02 -2.11 -0.04 0.00 0.04 0.00 0.00 34.50 32.37 1umj s PRO 78 CO -0.17 -1.18 0.53 0.00 0.04 0.00 0.00 177.00 176.21 1umj s ALA 79 N -3.30 3.49 -0.34 8.56 0.00 -1.26 -5.02 121.76 123.88 1umj s ALA 79 Ca 0.59 -0.22 -0.00 0.00 0.00 0.00 0.00 51.96 52.33 1umj s ALA 79 Cb -0.11 -2.76 0.11 0.00 0.00 0.00 0.00 23.12 20.36 1umj s ALA 79 CO 0.47 -0.19 0.13 0.42 0.00 0.00 0.00 175.76 176.59 1umj s ILE 80 N 1.06 0.94 -0.19 0.00 1.01 -1.26 -4.23 121.20 118.54 1umj s ILE 80 Ca 0.27 -1.64 -0.05 0.00 0.00 0.00 0.00 60.65 59.23 1umj s ILE 80 Cb -0.16 -1.70 -0.03 0.00 0.01 0.00 0.00 42.46 40.58 1umj s ILE 80 CO 0.11 -0.73 -0.00 -0.63 0.00 0.00 0.00 174.94 173.68 1umj s ILE 81 N 1.34 4.00 -0.24 2.92 1.01 -0.24 -4.95 121.20 125.04 1umj s ILE 81 Ca 0.12 -0.30 -0.10 0.00 0.00 0.00 0.00 60.65 60.36 1umj s ILE 81 Cb -0.19 -2.80 -0.05 0.00 0.01 0.00 0.00 42.46 39.44 1umj s ILE 81 CO -0.19 0.44 0.15 -0.60 0.00 0.00 0.00 174.94 174.74 1umj s ARG 82 N 0.85 4.00 -0.19 2.79 3.52 -1.26 -0.47 118.95 128.19 1umj s ARG 82 Ca 0.01 -0.30 0.01 0.00 -0.13 0.00 0.00 55.73 55.32 1umj s ARG 82 Cb -0.14 -3.51 0.03 0.00 -1.56 0.00 0.00 34.95 29.76 1umj s ARG 82 CO 0.02 0.02 -0.18 0.42 -0.81 0.00 0.00 175.30 174.77 1umj s ILE 83 N 1.17 2.03 0.32 4.11 -1.09 -0.13 -5.00 121.20 122.61 1umj s ILE 83 Ca 0.07 -1.04 -0.28 0.00 -2.23 0.00 0.00 60.65 57.17 1umj s ILE 83 Cb -0.14 -1.90 -0.09 0.00 -1.58 0.00 0.00 42.46 38.74 1umj s ILE 83 CO 0.05 0.43 1.14 -1.81 -1.23 0.00 0.00 174.94 173.52 1umj s ASP 84 N 1.27 7.02 -0.21 3.58 1.01 -1.26 -0.82 116.67 127.27 1umj s ASP 84 Ca 0.02 2.34 -0.20 0.00 0.71 0.00 0.00 52.55 55.43 1umj s ASP 84 Cb -0.14 -2.63 -0.03 0.00 1.01 0.00 0.00 42.92 41.13 1umj s ASP 84 CO -0.11 -0.32 0.58 -0.69 0.21 0.00 0.00 175.17 174.83 1umj s VAL 85 N -1.24 5.05 0.22 -1.27 1.01 -1.04 -4.88 120.40 118.26 1umj s VAL 85 Ca 0.48 1.07 0.11 0.00 0.00 0.00 0.00 61.98 63.64 1umj s VAL 85 Cb -0.32 -3.90 -0.05 0.00 0.00 0.00 0.00 36.38 32.11 1umj s VAL 85 CO 0.42 0.13 1.55 0.44 0.00 0.00 0.00 175.10 177.64 1umj h ASP 86 N 7.54 0.00 -4.74 3.32 5.19 -1.95 -3.42 116.42 122.35 1umj h ASP 86 Ca -0.32 0.00 0.06 0.00 -0.62 0.00 0.00 57.03 56.15 1umj h ASP 86 Cb 1.15 0.00 -0.15 0.00 0.18 0.00 0.00 39.33 40.51 1umj h ASP 86 CO 0.76 0.67 0.39 -0.62 -3.12 0.00 0.00 179.24 177.32 1umj s ASP 87 N -6.77 -0.45 0.08 6.45 2.15 -1.26 -5.11 116.67 111.77 1umj s ASP 87 Ca -0.01 0.07 -0.25 0.00 0.43 0.00 0.00 52.55 52.79 1umj s ASP 87 Cb 0.12 0.46 0.07 0.00 -0.30 0.00 0.00 42.92 43.26 1umj s ASP 87 CO 0.77 -0.71 0.62 0.54 -0.17 0.00 0.00 175.17 176.21 1umj s VAL 88 N -3.08 0.00 0.19 1.11 0.11 -1.26 -5.11 120.40 112.37 1umj s VAL 88 Ca 0.02 -0.03 -0.31 0.00 -2.93 0.00 0.00 61.98 58.74 1umj s VAL 88 Cb -0.01 -1.00 -0.09 0.00 -1.53 0.00 0.00 36.38 33.75 1umj s VAL 88 CO -0.09 -0.01 1.40 0.54 -3.33 0.00 0.00 175.10 173.61 1umj s ASN 89 N -2.19 6.77 0.28 3.54 4.22 -1.26 -4.91 114.94 121.38 1umj s ASN 89 Ca -0.03 2.49 0.00 0.00 -2.14 0.00 0.00 52.86 53.18 1umj s ASN 89 Cb -0.01 -2.61 0.53 0.00 1.28 0.00 0.00 41.25 40.44 1umj s ASN 89 CO -0.05 -0.65 1.84 -0.08 -2.04 0.00 0.00 177.10 176.12 1umj h GLU 90 N 5.83 0.96 -0.16 3.55 4.57 -2.00 -1.89 114.58 125.44 1umj h GLU 90 Ca -0.44 -0.06 -0.07 0.00 -1.18 0.00 0.00 59.36 57.61 1umj h GLU 90 Cb 1.21 -0.22 -0.01 0.00 -0.16 0.00 0.00 28.75 29.57 1umj h GLU 90 CO 0.82 0.63 -0.20 -0.44 -1.18 0.00 0.00 179.01 178.64 1umj h ASP 91 N 0.99 0.26 -0.20 1.04 3.45 -2.00 0.19 116.42 120.15 1umj h ASP 91 Ca 0.48 -0.07 -0.19 0.00 0.43 0.00 0.00 57.03 57.69 1umj h ASP 91 Cb 0.45 -0.07 0.01 0.00 -0.56 0.00 0.00 39.33 39.16 1umj h ASP 91 CO -0.26 0.48 -0.60 0.22 -1.57 0.00 0.00 179.24 177.51 1umj h TYR 92 N 0.25 0.99 -0.69 4.55 3.20 -1.77 -2.35 116.97 121.14 1umj h TYR 92 Ca 0.04 -0.40 0.02 0.00 3.14 0.00 0.00 58.73 61.54 1umj h TYR 92 Cb 0.50 -0.17 -0.04 0.00 1.54 0.00 0.00 36.73 38.57 1umj h TYR 92 CO 0.01 1.21 0.45 1.25 -1.64 0.00 0.00 178.16 179.44 1umj h LEU 93 N 0.48 0.76 -0.63 2.82 5.85 -0.82 -0.56 115.31 123.21 1umj h LEU 93 Ca -0.02 -0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.74 1umj h LEU 93 Cb 1.22 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 42.02 1umj h LEU 93 CO 0.13 0.54 0.35 0.11 -0.34 0.00 0.00 178.44 179.23 1umj h LYS 94 N 0.90 0.65 -0.18 1.25 1.57 -0.88 -1.48 116.57 118.41 1umj h LYS 94 Ca 0.27 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 59.00 1umj h LYS 94 Cb -0.05 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.11 1umj h LYS 94 CO -0.08 0.43 0.09 2.35 -0.57 0.00 0.00 179.45 181.67 1umj h TRP 95 N 0.67 0.25 -1.00 -1.35 7.01 -0.97 -1.74 115.95 118.83 1umj h TRP 95 Ca 0.28 -0.01 0.04 0.00 2.11 0.00 0.00 58.89 61.30 1umj h TRP 95 Cb 0.14 -0.08 -0.06 0.00 -2.10 0.00 0.00 29.16 27.07 1umj h TRP 95 CO -0.08 0.27 0.65 1.25 -2.79 0.00 0.00 178.44 177.75 1umj h LEU 96 N 0.16 1.08 -0.11 0.65 6.46 -0.67 -1.33 115.31 121.55 1umj h LEU 96 Ca 0.06 -0.01 -0.02 0.00 -0.12 0.00 0.00 57.88 57.79 1umj h LEU 96 Cb 0.11 -0.25 -0.00 0.00 -0.73 0.00 0.00 40.66 39.79 1umj h LEU 96 CO -0.01 0.74 -0.01 0.40 -0.62 0.00 0.00 178.44 178.95 1umj h ILE 97 N 1.25 1.26 -0.59 4.05 2.04 -1.15 -2.56 117.51 121.82 1umj h ILE 97 Ca 0.40 -0.84 -0.01 0.00 1.00 0.00 0.00 64.86 65.41 1umj h ILE 97 Cb 0.01 1.60 -0.03 0.00 -0.74 0.00 0.00 36.82 37.67 1umj h ILE 97 CO -0.13 0.24 0.34 -0.33 0.00 0.00 0.00 178.15 178.28 1umj h GLU 98 N -0.08 0.80 0.00 2.37 5.08 -1.09 -2.72 114.58 118.94 1umj h GLU 98 Ca 0.03 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 1umj h GLU 98 Cb 0.37 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1umj h GLU 98 CO 0.01 0.57 0.00 0.93 -1.00 0.00 0.00 179.01 179.52 1umj h GLU 99 N 0.81 0.00 -6.28 2.33 4.39 -1.15 -3.46 114.58 111.22 1umj h GLU 99 Ca 0.21 0.00 -0.51 0.00 0.34 0.00 0.00 59.36 59.40 1umj h GLU 99 Cb -0.01 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.63 1umj h GLU 99 CO -0.04 0.00 -0.25 0.95 -1.16 0.00 0.00 179.01 178.51 1umj s THR 100 N -3.19 2.21 -1.40 1.13 -4.23 -0.97 -4.82 115.64 104.37 1umj s THR 100 Ca 0.08 -1.24 0.00 0.00 -1.18 0.00 0.00 61.69 59.35 1umj s THR 100 Cb 0.09 -2.46 0.00 0.00 1.34 0.00 0.00 72.50 71.48 1umj s THR 100 CO 0.60 0.00 0.35 0.29 -0.54 0.00 0.00 174.62 175.32