#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 0.69 -0.12 3.17 -4.36 -0.37 -2.48 121.20 117.73 1umj s ILE 2 Ca 0.00 -1.94 -0.03 0.00 -0.26 0.00 0.00 60.65 58.42 1umj s ILE 2 Cb 0.00 -1.70 -0.03 0.00 1.25 0.00 0.00 42.46 41.98 1umj s ILE 2 CO 0.00 -0.86 -0.01 -0.63 0.24 0.00 0.00 174.94 173.69 1umj s ILE 3 N -3.63 4.22 -0.12 8.37 1.01 0.02 -2.16 121.20 128.92 1umj s ILE 3 Ca 0.12 -0.26 0.03 0.00 0.00 0.00 0.00 60.65 60.54 1umj s ILE 3 Cb 0.05 -2.81 0.01 0.00 0.01 0.00 0.00 42.46 39.72 1umj s ILE 3 CO -0.04 0.55 -0.22 -0.69 0.00 0.00 0.00 174.94 174.54 1umj s VAL 4 N -0.33 1.98 -0.11 2.92 1.01 0.44 -1.05 120.40 125.25 1umj s VAL 4 Ca 0.07 -0.95 -0.02 0.00 0.00 0.00 0.00 61.98 61.07 1umj s VAL 4 Cb -0.12 -1.74 -0.03 0.00 0.00 0.00 0.00 36.38 34.49 1umj s VAL 4 CO 0.02 0.54 -0.04 -0.47 0.00 0.00 0.00 175.10 175.15 1umj s TYR 5 N 0.59 3.03 0.09 5.22 5.04 0.51 0.28 117.35 132.11 1umj s TYR 5 Ca -0.13 -0.08 -0.12 0.00 -2.44 0.00 0.00 57.07 54.30 1umj s TYR 5 Cb -0.17 -1.84 0.01 0.00 0.35 0.00 0.00 41.96 40.32 1umj s TYR 5 CO 0.04 0.20 0.27 -0.08 -1.34 0.00 0.00 175.55 174.63 1umj s THR 6 N -0.29 0.11 0.13 4.34 -1.32 -0.77 -1.16 115.64 116.68 1umj s THR 6 Ca 0.05 -0.91 0.08 0.00 -1.21 0.00 0.00 61.69 59.70 1umj s THR 6 Cb -0.13 -1.21 -0.04 0.00 -1.51 0.00 0.00 72.50 69.62 1umj s THR 6 CO 0.02 -0.50 -0.19 0.42 -2.21 0.00 0.00 174.62 172.16 1umj s THR 7 N -3.59 1.70 0.12 5.08 -4.23 -1.26 -0.32 115.64 113.14 1umj s THR 7 Ca 0.02 -1.72 0.08 0.00 -1.18 0.00 0.00 61.69 58.89 1umj s THR 7 Cb 0.03 -1.66 -0.04 0.00 1.34 0.00 0.00 72.50 72.17 1umj s THR 7 CO -0.10 -0.21 -0.19 -0.36 -0.54 0.00 0.00 174.62 173.22 1umj s PHE 8 N -1.66 1.69 0.08 3.99 0.08 0.35 -4.78 117.98 117.74 1umj s PHE 8 Ca 0.10 -0.46 0.33 0.00 0.12 0.00 0.00 56.93 57.03 1umj s PHE 8 Cb -0.08 -0.90 1.36 0.00 -0.57 0.00 0.00 43.02 42.84 1umj s PHE 8 CO 0.05 0.22 1.98 -1.00 -0.10 0.00 0.00 175.22 176.37 1umj h PRO 9 N 3.77 0.00 -3.00 0.24 0.13 -1.90 0.12 132.00 131.36 1umj h PRO 9 Ca -0.44 0.00 0.06 0.00 -0.87 0.00 0.00 66.00 64.75 1umj h PRO 9 Cb 1.19 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.26 1umj h PRO 9 CO 0.45 0.00 0.23 0.16 -0.23 0.00 0.00 178.00 178.60 1umj s ASP 10 N -5.61 -0.30 0.21 1.44 1.47 -1.26 -4.63 116.67 107.98 1umj s ASP 10 Ca 0.01 -0.52 -0.06 0.00 1.18 0.00 0.00 52.55 53.16 1umj s ASP 10 Cb 0.09 0.71 0.16 0.00 -0.34 0.00 0.00 42.92 43.54 1umj s ASP 10 CO 0.53 -1.30 1.66 -0.50 0.68 0.00 0.00 175.17 176.24 1umj h TRP 11 N 2.00 1.02 -0.53 2.11 4.06 -1.95 -1.90 115.95 120.75 1umj h TRP 11 Ca -0.21 -0.19 0.02 0.00 2.06 0.00 0.00 58.89 60.57 1umj h TRP 11 Cb 1.26 -0.26 -0.03 0.00 -1.00 0.00 0.00 29.16 29.13 1umj h TRP 11 CO 0.40 0.95 0.32 1.49 -3.56 0.00 0.00 178.44 178.05 1umj h GLU 12 N 0.83 0.62 -0.11 0.49 4.81 -1.99 -0.19 114.58 119.05 1umj h GLU 12 Ca 0.14 -0.04 -0.19 0.00 -0.13 0.00 0.00 59.36 59.14 1umj h GLU 12 Cb 0.61 -0.14 -0.00 0.00 0.63 0.00 0.00 28.75 29.85 1umj h GLU 12 CO 0.04 0.41 -0.73 0.66 -0.73 0.00 0.00 179.01 178.66 1umj h SER 13 N 0.64 0.64 -0.57 1.04 4.64 -1.97 -2.31 113.55 115.67 1umj h SER 13 Ca 0.21 -0.41 -0.08 0.00 -0.47 0.00 0.00 61.79 61.04 1umj h SER 13 Cb 0.01 -0.19 -0.02 0.00 -0.31 0.00 0.00 62.40 61.89 1umj h SER 13 CO -0.09 1.17 0.05 0.00 -0.87 0.00 0.00 176.83 177.09 1umj h ALA 14 N 0.82 0.76 -0.14 5.18 0.00 -1.04 -0.96 119.26 123.88 1umj h ALA 14 Ca -0.03 -0.27 -0.18 0.00 0.00 0.00 0.00 54.91 54.42 1umj h ALA 14 Cb 1.32 -0.21 -0.00 0.00 0.00 0.00 0.00 17.79 18.90 1umj h ALA 14 CO 0.13 0.55 -0.65 0.93 0.00 0.00 0.00 179.25 180.21 1umj h GLU 15 N 0.87 0.54 -0.05 0.00 5.08 -1.06 -1.47 114.58 118.49 1umj h GLU 15 Ca 0.17 -0.40 -0.00 0.00 -1.00 0.00 0.00 59.36 58.13 1umj h GLU 15 Cb 0.48 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.79 1umj h GLU 15 CO 0.02 1.02 0.02 -0.22 -1.00 0.00 0.00 179.01 178.85 1umj h LYS 16 N 0.39 0.07 -0.52 2.33 3.64 -1.23 -1.48 116.57 119.78 1umj h LYS 16 Ca -0.02 -0.01 -0.11 0.00 -1.27 0.00 0.00 60.65 59.24 1umj h LYS 16 Cb 1.23 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 33.02 1umj h LYS 16 CO 0.12 0.21 -0.10 0.28 -2.27 0.00 0.00 179.45 177.70 1umj h VAL 17 N -0.08 1.27 0.00 2.00 2.07 -1.17 -2.27 116.25 118.08 1umj h VAL 17 Ca 0.02 -1.24 -0.14 0.00 0.82 0.00 0.00 66.70 66.16 1umj h VAL 17 Cb 0.16 0.99 -0.02 0.00 -1.52 0.00 0.00 31.29 30.91 1umj h VAL 17 CO -0.00 0.44 -0.65 -0.37 0.02 0.00 0.00 177.57 177.01 1umj h VAL 18 N 0.86 1.35 -0.47 2.57 -1.51 -1.17 0.27 116.25 118.14 1umj h VAL 18 Ca 0.14 -2.31 -0.10 0.00 -1.23 0.00 0.00 66.70 63.20 1umj h VAL 18 Cb 0.66 2.29 -0.02 0.00 -2.13 0.00 0.00 31.29 32.09 1umj h VAL 18 CO 0.05 0.64 -0.09 0.11 -1.23 0.00 0.00 177.57 177.04 1umj h LYS 19 N 0.00 0.85 -0.46 5.19 1.57 -1.21 -0.66 116.57 121.84 1umj h LYS 19 Ca -0.01 -0.28 -0.05 0.00 -1.87 0.00 0.00 60.65 58.44 1umj h LYS 19 Cb 1.23 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 33.46 1umj h LYS 19 CO 0.08 0.91 0.07 1.15 -0.57 0.00 0.00 179.45 181.09 1umj h THR 20 N 0.77 1.25 -0.29 -0.16 2.02 -0.86 0.15 112.91 115.78 1umj h THR 20 Ca 0.13 -0.91 -0.04 0.00 0.77 0.00 0.00 66.41 66.36 1umj h THR 20 Cb 0.59 0.95 -0.02 0.00 -1.74 0.00 0.00 68.15 67.94 1umj h THR 20 CO 0.04 0.32 0.01 -0.07 0.37 0.00 0.00 175.52 176.18 1umj h LEU 21 N 0.62 0.40 -0.06 2.58 3.38 -0.63 -0.96 115.31 120.64 1umj h LEU 21 Ca 0.14 -0.06 -0.07 0.00 0.09 0.00 0.00 57.88 57.98 1umj h LEU 21 Cb 0.39 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.04 1umj h LEU 21 CO 0.01 0.46 -0.22 -0.07 0.09 0.00 0.00 178.44 178.70 1umj h LEU 22 N 0.42 0.30 -1.48 1.67 3.38 -0.77 -0.18 115.31 118.65 1umj h LEU 22 Ca 0.09 -0.63 0.04 0.00 0.09 0.00 0.00 57.88 57.47 1umj h LEU 22 Cb 0.27 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 1umj h LEU 22 CO 0.01 0.88 0.39 0.07 0.09 0.00 0.00 178.44 179.88 1umj h LYS 23 N -0.27 0.65 -0.06 1.13 2.10 -0.52 -0.42 116.57 119.19 1umj h LYS 23 Ca -0.01 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 58.60 1umj h LYS 23 Cb 0.86 -0.15 0.00 0.00 -0.90 0.00 0.00 32.23 32.05 1umj h LYS 23 CO 0.05 0.43 0.00 0.39 -2.00 0.00 0.00 179.45 178.32 1umj n GLU 24 N -4.47 1.15 -2.54 0.07 1.02 -0.38 -4.91 120.64 110.59 1umj n GLU 24 Ca 0.07 -0.23 -0.15 0.00 -0.02 0.00 0.00 57.16 56.83 1umj n GLU 24 Cb 0.15 -1.14 -0.00 0.00 -0.02 0.00 0.00 31.44 30.42 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 -0.40 -2.37 0.11 3.49 5.12 -0.17 -4.83 116.66 117.61 1umj n ARG 25 Ca 0.07 0.65 0.12 0.00 -1.93 0.00 0.00 57.85 56.75 1umj n ARG 25 Cb 0.08 -5.28 0.15 0.00 -1.16 0.00 0.00 32.46 26.25 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 -0.14 0.00 -7.92 0.55 3.38 -1.27 -1.44 115.31 108.47 1umj h LEU 26 Ca -0.34 -0.08 -0.12 0.00 0.09 0.00 0.00 57.88 57.43 1umj h LEU 26 Cb 1.25 0.00 -0.17 0.00 0.09 0.00 0.00 40.66 41.83 1umj h LEU 26 CO 0.40 0.04 -0.52 0.27 0.09 0.00 0.00 178.44 178.72 1umj s ILE 27 N -3.23 0.14 -0.01 1.22 -4.36 -1.23 -4.76 121.20 108.98 1umj s ILE 27 Ca 0.05 -1.18 0.10 0.00 -0.26 0.00 0.00 60.65 59.36 1umj s ILE 27 Cb 0.11 -1.01 -0.23 0.00 1.25 0.00 0.00 42.46 42.58 1umj s ILE 27 CO 0.72 -0.65 0.78 0.00 0.24 0.00 0.00 174.94 176.03 1umj h ALA 28 N 3.51 0.66 -2.40 2.27 0.00 -1.42 -3.43 119.26 118.46 1umj h ALA 28 Ca -0.33 -1.35 0.11 0.00 0.00 0.00 0.00 54.91 53.34 1umj h ALA 28 Cb 1.18 0.37 -0.13 0.00 0.00 0.00 0.00 17.79 19.21 1umj h ALA 28 CO 0.53 1.50 0.45 0.00 0.00 0.00 0.00 179.25 181.72 1umj s ALA 30 N -3.25 0.49 -0.19 0.00 0.00 -1.26 -1.84 121.76 115.70 1umj s ALA 30 Ca 0.06 -0.17 -0.00 0.00 0.00 0.00 0.00 51.96 51.85 1umj s ALA 30 Cb -0.01 -0.19 0.02 0.00 0.00 0.00 0.00 23.12 22.94 1umj s ALA 30 CO -0.07 0.08 -0.16 -0.80 0.00 0.00 0.00 175.76 174.81 1umj s ASN 31 N 0.14 3.43 -0.08 0.00 0.02 -0.05 -4.97 114.94 113.44 1umj s ASN 31 Ca -0.01 -0.62 0.02 0.00 -1.02 0.00 0.00 52.86 51.22 1umj s ASN 31 Cb -0.05 -1.54 -0.03 0.00 0.02 0.00 0.00 41.25 39.65 1umj s ASN 31 CO -0.00 -0.01 -0.11 -0.76 0.02 0.00 0.00 177.10 176.23 1umj s LEU 32 N 1.33 2.90 -0.12 0.60 1.43 -1.26 -0.84 118.68 122.72 1umj s LEU 32 Ca 0.05 -0.16 -0.24 0.00 -1.03 0.00 0.00 54.13 52.75 1umj s LEU 32 Cb -0.14 -1.62 0.06 0.00 0.03 0.00 0.00 46.19 44.52 1umj s LEU 32 CO -0.11 0.31 0.58 0.00 0.23 0.00 0.00 176.35 177.36 1umj s ARG 33 N -0.48 0.84 0.59 1.70 3.03 -0.47 -4.98 118.95 119.18 1umj s ARG 33 Ca 0.06 0.41 -0.18 0.00 2.03 0.00 0.00 55.73 58.06 1umj s ARG 33 Cb -0.12 0.40 -0.04 0.00 -1.03 0.00 0.00 34.95 34.16 1umj s ARG 33 CO 0.02 -0.20 1.12 -1.21 -1.13 0.00 0.00 175.30 173.90 1umj s GLU 34 N -0.60 3.15 0.22 3.89 2.02 -1.26 -0.51 118.70 125.60 1umj s GLU 34 Ca -0.07 1.53 -0.12 0.00 0.02 0.00 0.00 54.97 56.33 1umj s GLU 34 Cb -0.03 -1.98 -0.00 0.00 0.10 0.00 0.00 34.13 32.22 1umj s GLU 34 CO 0.05 -1.00 0.42 -3.38 0.02 0.00 0.00 175.26 171.38 1umj s HIS 35 N -1.99 0.32 -0.23 1.61 -3.43 -0.63 -4.82 115.29 106.11 1umj s HIS 35 Ca 0.71 -0.67 -0.09 0.00 -0.80 0.00 0.00 55.06 54.20 1umj s HIS 35 Cb -0.23 0.14 -0.04 0.00 -1.43 0.00 0.00 32.58 31.02 1umj s HIS 35 CO 0.32 -0.90 0.12 1.03 -2.00 0.00 0.00 174.74 173.32 1umj s ARG 36 N -3.98 3.95 -0.12 -0.38 0.52 -1.26 -1.53 118.95 116.14 1umj s ARG 36 Ca 0.19 -0.33 -0.06 0.00 -0.52 0.00 0.00 55.73 55.01 1umj s ARG 36 Cb 0.01 -3.44 -0.04 0.00 0.52 0.00 0.00 34.95 32.00 1umj s ARG 36 CO 0.05 0.03 0.11 0.00 0.02 0.00 0.00 175.30 175.50 1umj s ALA 37 N 1.10 3.72 -0.09 2.13 0.00 0.11 -4.97 121.76 123.76 1umj s ALA 37 Ca 0.06 -0.68 -0.00 0.00 0.00 0.00 0.00 51.96 51.34 1umj s ALA 37 Cb -0.14 -1.88 0.02 0.00 0.00 0.00 0.00 23.12 21.13 1umj s ALA 37 CO 0.04 0.56 -0.06 -0.06 0.00 0.00 0.00 175.76 176.24 1umj s PHE 38 N -0.84 1.25 0.18 0.00 0.40 -1.26 -1.72 117.98 115.98 1umj s PHE 38 Ca 0.14 -0.55 -0.24 0.00 -0.60 0.00 0.00 56.93 55.68 1umj s PHE 38 Cb -0.12 -1.07 0.05 0.00 0.51 0.00 0.00 43.02 42.39 1umj s PHE 38 CO 0.03 -0.41 0.83 1.52 0.70 0.00 0.00 175.22 177.88 1umj s TYR 39 N 1.54 -0.23 -0.10 0.36 1.13 -0.54 -4.97 117.35 114.55 1umj s TYR 39 Ca 0.01 -0.10 -0.28 0.00 -1.41 0.00 0.00 57.07 55.29 1umj s TYR 39 Cb -0.13 0.64 -0.02 0.00 -1.10 0.00 0.00 41.96 41.35 1umj s TYR 39 CO -0.05 -0.93 0.93 -1.58 -2.51 0.00 0.00 175.55 171.41 1umj s TRP 40 N -3.53 3.53 -0.18 -3.49 0.52 -1.26 0.76 118.94 115.29 1umj s TRP 40 Ca 0.10 1.50 0.01 0.00 0.02 0.00 0.00 56.10 57.72 1umj s TRP 40 Cb -0.03 -3.09 0.03 0.00 -1.15 0.00 0.00 33.47 29.23 1umj s TRP 40 CO 0.01 -0.15 -0.13 -0.46 0.02 0.00 0.00 176.95 176.24 1umj s TRP 41 N 1.72 2.36 -1.39 -1.98 -0.00 0.15 -4.77 118.94 115.02 1umj s TRP 41 Ca 0.46 -1.46 -0.13 0.00 -0.00 0.00 0.00 56.10 54.97 1umj s TRP 41 Cb -0.18 -1.65 0.11 0.00 -0.00 0.00 0.00 33.47 31.75 1umj s TRP 41 CO 0.19 -0.72 0.58 0.39 -0.00 0.00 0.00 176.95 177.39 1umj n GLU 42 N 4.71 -3.23 0.00 5.86 1.02 -1.26 -1.87 120.64 125.87 1umj n GLU 42 Ca -0.16 0.41 0.00 0.00 -0.02 0.00 0.00 57.16 57.38 1umj n GLU 42 Cb 0.48 -5.11 0.00 0.00 -0.02 0.00 0.00 31.44 26.79 1umj n GLU 42 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1umj n GLY 43 N -1.22 0.38 3.01 0.62 0.00 -1.26 -5.09 105.19 101.63 1umj n GLY 43 Ca 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 1umj n GLY 43 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1umj s LYS 44 N -0.88 0.38 -0.02 1.61 -2.85 -0.78 -5.11 119.74 112.09 1umj s LYS 44 Ca 0.00 -0.73 -0.30 0.00 -1.00 0.00 0.00 55.97 53.94 1umj s LYS 44 Cb 0.00 0.08 -0.05 0.00 -2.06 0.00 0.00 37.83 35.81 1umj s LYS 44 CO 0.00 -0.05 1.36 0.42 0.10 0.00 0.00 175.35 177.18 1umj s ILE 45 N -1.87 3.86 0.17 3.79 1.01 -1.26 0.32 121.20 127.21 1umj s ILE 45 Ca -0.11 1.21 0.10 0.00 0.00 0.00 0.00 60.65 61.85 1umj s ILE 45 Cb -0.07 -3.78 -0.04 0.00 0.01 0.00 0.00 42.46 38.58 1umj s ILE 45 CO -0.02 -0.01 -0.19 -1.61 0.00 0.00 0.00 174.94 173.10 1umj s GLU 46 N 2.49 1.71 0.00 2.79 0.41 0.23 -4.90 118.70 121.43 1umj s GLU 46 Ca 0.62 -1.37 0.04 0.00 -0.41 0.00 0.00 54.97 53.85 1umj s GLU 46 Cb -0.29 -1.99 -0.01 0.00 -1.78 0.00 0.00 34.13 30.05 1umj s GLU 46 CO 0.25 0.43 -0.14 -2.00 -0.49 0.00 0.00 175.26 173.31 1umj s GLU 47 N -2.54 1.06 0.01 1.61 -6.30 -1.26 -1.46 118.70 109.81 1umj s GLU 47 Ca 0.21 -0.54 -0.28 0.00 -2.50 0.00 0.00 54.97 51.85 1umj s GLU 47 Cb -0.09 -1.03 0.09 0.00 0.00 0.00 0.00 34.13 33.10 1umj s GLU 47 CO 0.11 0.28 0.81 0.16 0.02 0.00 0.00 175.26 176.64 1umj s ASP 48 N -0.50 -0.45 0.07 -1.70 3.84 -0.70 -4.99 116.67 112.24 1umj s ASP 48 Ca 0.04 0.14 -0.23 0.00 -0.00 0.00 0.00 52.55 52.51 1umj s ASP 48 Cb -0.06 0.44 -0.06 0.00 -1.38 0.00 0.00 42.92 41.86 1umj s ASP 48 CO -0.00 -0.66 0.70 -0.54 -0.00 0.00 0.00 175.17 174.67 1umj s LYS 49 N -2.74 4.42 0.37 2.11 1.02 -1.26 -0.71 119.74 122.95 1umj s LYS 49 Ca 0.01 0.96 0.04 0.00 0.02 0.00 0.00 55.97 57.01 1umj s LYS 49 Cb -0.01 -3.31 -0.03 0.00 -0.52 0.00 0.00 37.83 33.96 1umj s LYS 49 CO -0.06 0.44 0.16 -1.21 -0.92 0.00 0.00 175.35 173.76 1umj s GLU 50 N -0.56 1.82 -0.20 1.68 2.02 -0.58 -4.77 118.70 118.09 1umj s GLU 50 Ca 0.34 -2.08 0.01 0.00 0.02 0.00 0.00 54.97 53.27 1umj s GLU 50 Cb -0.21 -0.32 0.03 0.00 0.10 0.00 0.00 34.13 33.74 1umj s GLU 50 CO 0.22 -0.50 -0.15 0.08 0.02 0.00 0.00 175.26 174.93 1umj s VAL 51 N -3.35 1.97 0.21 2.63 1.01 0.03 -1.61 120.40 121.30 1umj s VAL 51 Ca 0.30 -1.11 -0.22 0.00 0.00 0.00 0.00 61.98 60.95 1umj s VAL 51 Cb 0.03 -1.91 -0.08 0.00 0.00 0.00 0.00 36.38 34.42 1umj s VAL 51 CO 0.18 0.31 0.77 -0.83 0.00 0.00 0.00 175.10 175.53 1umj s GLY 52 N 1.28 2.75 -0.09 4.51 0.00 0.33 -0.50 107.32 115.59 1umj s GLY 52 Ca 0.00 0.28 0.02 0.00 0.00 0.00 0.00 44.72 45.02 1umj s GLY 52 CO -0.10 0.70 -0.15 0.00 0.00 0.00 0.00 173.10 173.56 1umj s ALA 53 N -1.40 1.57 -0.30 3.20 0.00 0.56 -1.37 121.76 124.03 1umj s ALA 53 Ca 0.41 -0.64 -0.06 0.00 0.00 0.00 0.00 51.96 51.68 1umj s ALA 53 Cb -0.19 -0.74 0.02 0.00 0.00 0.00 0.00 23.12 22.20 1umj s ALA 53 CO 0.23 0.01 0.06 0.42 0.00 0.00 0.00 175.76 176.47 1umj s ILE 54 N 0.85 3.71 -0.08 0.00 1.01 -0.02 -1.85 121.20 124.82 1umj s ILE 54 Ca -0.10 -0.87 -0.02 0.00 0.00 0.00 0.00 60.65 59.66 1umj s ILE 54 Cb -0.15 -2.95 -0.03 0.00 0.01 0.00 0.00 42.46 39.33 1umj s ILE 54 CO 0.01 0.04 0.02 -0.76 0.00 0.00 0.00 174.94 174.25 1umj s LEU 55 N 1.44 3.68 -0.15 2.97 1.43 0.14 -0.87 118.68 127.33 1umj s LEU 55 Ca 0.01 0.17 0.02 0.00 -1.03 0.00 0.00 54.13 53.30 1umj s LEU 55 Cb -0.18 -1.88 0.01 0.00 0.03 0.00 0.00 46.19 44.17 1umj s LEU 55 CO 0.01 0.37 -0.20 -0.54 0.23 0.00 0.00 176.35 176.23 1umj s LYS 56 N -0.98 3.06 0.13 1.70 1.02 -0.77 -0.42 119.74 123.48 1umj s LYS 56 Ca 0.14 -0.82 -0.03 0.00 0.02 0.00 0.00 55.97 55.28 1umj s LYS 56 Cb -0.11 -2.52 0.01 0.00 -0.52 0.00 0.00 37.83 34.69 1umj s LYS 56 CO 0.03 -0.06 0.22 -2.37 -0.92 0.00 0.00 175.35 172.26 1umj n THR 57 N 4.21 0.00 -2.63 2.17 5.66 -0.92 -1.12 114.28 121.65 1umj n THR 57 Ca -0.20 -0.43 -0.36 0.00 -3.05 0.00 0.00 64.05 60.01 1umj n THR 57 Cb 0.51 0.34 -0.05 0.00 -1.55 0.00 0.00 70.33 69.59 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 -2.12 4.20 0.23 1.09 0.52 -1.26 -1.23 118.95 120.37 1umj s ARG 58 Ca 0.07 1.39 -0.08 0.00 -0.52 0.00 0.00 55.73 56.60 1umj s ARG 58 Cb -0.01 -2.47 0.25 0.00 0.52 0.00 0.00 34.95 33.24 1umj s ARG 58 CO 0.05 -0.08 1.87 1.49 0.02 0.00 0.00 175.30 178.64 1umj h GLU 59 N 2.40 0.97 0.00 3.54 4.81 -1.92 -2.11 114.58 122.27 1umj h GLU 59 Ca -0.48 -0.06 0.00 0.00 -0.13 0.00 0.00 59.36 58.69 1umj h GLU 59 Cb 1.21 -0.22 0.00 0.00 0.63 0.00 0.00 28.75 30.37 1umj h GLU 59 CO 0.62 0.64 0.00 -0.40 -0.73 0.00 0.00 179.01 179.15 1umj n ASP 60 N -4.59 0.00 -0.92 1.04 5.68 -1.26 -2.34 116.55 114.16 1umj n ASP 60 Ca 0.10 -0.91 0.10 0.00 -0.50 0.00 0.00 54.79 53.58 1umj n ASP 60 Cb 0.10 0.00 0.14 0.00 -1.14 0.00 0.00 41.12 40.21 1umj n ASP 60 CO 0.00 0.00 0.00 0.18 -1.33 0.00 0.00 177.20 176.05 1umj n LEU 61 N -0.91 2.99 0.01 -2.12 4.77 -0.79 -4.69 117.00 116.26 1umj n LEU 61 Ca 0.15 -1.25 -0.10 0.00 -0.03 0.00 0.00 56.01 54.78 1umj n LEU 61 Cb 0.07 -0.11 -0.03 0.00 -2.33 0.00 0.00 43.42 41.01 1umj n LEU 61 CO 0.11 0.59 0.76 -0.25 -1.33 0.00 0.00 177.39 177.26 1umj h TRP 62 N 4.00 -0.40 -0.65 -1.77 2.91 -1.53 -0.44 115.95 118.07 1umj h TRP 62 Ca 0.00 0.02 -0.08 0.00 1.13 0.00 0.00 58.89 59.96 1umj h TRP 62 Cb 0.88 0.19 -0.03 0.00 -0.51 0.00 0.00 29.16 29.70 1umj h TRP 62 CO 0.11 -0.23 0.10 0.93 -1.03 0.00 0.00 178.44 178.32 1umj h GLU 63 N -0.21 1.08 -0.31 2.65 4.39 -1.85 0.80 114.58 121.13 1umj h GLU 63 Ca 0.08 -0.29 -0.16 0.00 0.34 0.00 0.00 59.36 59.33 1umj h GLU 63 Cb 0.33 -0.13 -0.01 0.00 -0.10 0.00 0.00 28.75 28.85 1umj h GLU 63 CO -0.22 1.00 -0.45 1.49 -1.16 0.00 0.00 179.01 179.67 1umj h GLU 64 N 1.01 0.80 -0.37 2.33 4.81 -1.86 -1.82 114.58 119.49 1umj h GLU 64 Ca 0.20 -0.45 -0.06 0.00 -0.13 0.00 0.00 59.36 58.92 1umj h GLU 64 Cb 0.45 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.84 1umj h GLU 64 CO 0.01 1.08 0.01 1.25 -0.73 0.00 0.00 179.01 180.63 1umj h LEU 65 N 0.64 0.62 -0.49 1.64 5.85 -0.84 -1.17 115.31 121.57 1umj h LEU 65 Ca 0.04 -0.30 0.01 0.00 0.84 0.00 0.00 57.88 58.47 1umj h LEU 65 Cb 1.02 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.85 1umj h LEU 65 CO 0.10 0.77 0.31 0.50 -0.34 0.00 0.00 178.44 179.78 1umj h LYS 66 N 0.46 0.60 -0.41 1.25 3.64 -0.76 -0.47 116.57 120.88 1umj h LYS 66 Ca 0.10 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 59.38 1umj h LYS 66 Cb 0.45 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.12 1umj h LYS 66 CO 0.02 0.40 -0.02 0.93 -2.27 0.00 0.00 179.45 178.50 1umj h GLU 67 N 0.62 0.73 -0.86 1.90 4.39 -1.19 -2.34 114.58 117.83 1umj h GLU 67 Ca 0.19 -0.25 0.03 0.00 0.34 0.00 0.00 59.36 59.67 1umj h GLU 67 Cb -0.03 -0.06 -0.05 0.00 -0.10 0.00 0.00 28.75 28.51 1umj h GLU 67 CO -0.06 0.83 0.56 -0.09 -1.16 0.00 0.00 179.01 179.09 1umj h ARG 68 N 0.56 1.05 -0.65 2.33 9.65 -0.81 -1.76 114.38 124.76 1umj h ARG 68 Ca 0.11 -0.06 -0.07 0.00 -1.10 0.00 0.00 59.98 58.86 1umj h ARG 68 Cb 0.52 -0.24 -0.03 0.00 -1.39 0.00 0.00 29.97 28.83 1umj h ARG 68 CO 0.03 0.70 0.13 0.82 2.80 0.00 0.00 179.97 184.44 1umj h ILE 69 N 1.09 1.26 -0.93 1.20 2.04 -0.85 -1.88 117.51 119.44 1umj h ILE 69 Ca 0.34 -0.98 0.04 0.00 1.00 0.00 0.00 64.86 65.26 1umj h ILE 69 Cb -0.00 0.62 -0.05 0.00 -0.74 0.00 0.00 36.82 36.65 1umj h ILE 69 CO -0.11 0.37 0.60 0.11 0.00 0.00 0.00 178.15 179.12 1umj h LYS 70 N 0.98 1.14 -0.41 2.37 1.57 -0.79 0.19 116.57 121.62 1umj h LYS 70 Ca 0.20 -0.07 -0.11 0.00 -1.87 0.00 0.00 60.65 58.80 1umj h LYS 70 Cb 0.39 -0.26 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 1umj h LYS 70 CO 0.01 0.75 -0.20 0.93 -0.57 0.00 0.00 179.45 180.37 1umj h GLU 71 N 1.17 0.80 0.00 3.15 5.08 -1.04 -3.32 114.58 120.41 1umj h GLU 71 Ca 0.37 -0.31 -0.19 0.00 -1.00 0.00 0.00 59.36 58.23 1umj h GLU 71 Cb 0.00 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 1umj h GLU 71 CO -0.12 0.93 -1.52 1.28 -1.00 0.00 0.00 179.01 178.58 1umj n LEU 72 N -4.12 0.79 -4.73 1.33 4.77 -0.74 -4.96 117.00 109.33 1umj n LEU 72 Ca 0.00 0.35 -0.42 0.00 -0.03 0.00 0.00 56.01 55.92 1umj n LEU 72 Cb 0.42 0.11 -0.03 0.00 -2.33 0.00 0.00 43.42 41.59 1umj n LEU 72 CO 0.44 0.19 1.25 -2.28 -1.33 0.00 0.00 177.39 175.66 1umj s HIS 73 N -2.87 2.95 0.40 -1.77 2.46 0.02 -4.91 115.29 111.56 1umj s HIS 73 Ca -0.04 0.66 0.06 0.00 0.47 0.00 0.00 55.06 56.21 1umj s HIS 73 Cb 0.09 -3.99 0.80 0.00 -0.13 0.00 0.00 32.58 29.35 1umj s HIS 73 CO 0.82 -3.54 2.04 -1.00 -2.47 0.00 0.00 174.74 170.58 1umj h PRO 74 N 6.07 0.59 -6.85 2.88 0.13 -1.92 -3.42 132.00 129.48 1umj h PRO 74 Ca -0.44 -0.04 -0.49 0.00 -0.87 0.00 0.00 66.00 64.15 1umj h PRO 74 Cb 1.21 -0.13 0.01 0.00 0.13 0.00 0.00 31.00 32.22 1umj h PRO 74 CO 0.88 0.40 0.44 0.71 -0.23 0.00 0.00 178.00 180.20 1umj s TYR 75 N -5.50 3.53 0.21 1.56 2.02 -1.26 -4.93 117.35 112.96 1umj s TYR 75 Ca -0.09 1.71 -0.03 0.00 -0.37 0.00 0.00 57.07 58.29 1umj s TYR 75 Cb 0.17 -3.20 0.17 0.00 -0.40 0.00 0.00 41.96 38.71 1umj s TYR 75 CO 0.74 -0.45 1.57 -0.44 -1.57 0.00 0.00 175.55 175.40 1umj h ASP 76 N 3.42 0.66 -3.21 2.29 3.45 -1.96 -3.34 116.42 117.74 1umj h ASP 76 Ca -0.47 -0.30 -0.62 0.00 0.43 0.00 0.00 57.03 56.07 1umj h ASP 76 Cb 1.21 -0.19 -0.41 0.00 -0.56 0.00 0.00 39.33 39.38 1umj h ASP 76 CO 0.65 0.99 -0.65 -0.69 -1.57 0.00 0.00 179.24 177.97 1umj s VAL 77 N -4.26 2.36 0.79 -1.35 1.01 -1.26 -5.11 120.40 112.59 1umj s VAL 77 Ca -0.08 -3.77 -0.10 0.00 0.00 0.00 0.00 61.98 58.03 1umj s VAL 77 Cb 0.12 -2.58 0.10 0.00 0.00 0.00 0.00 36.38 34.02 1umj s VAL 77 CO 0.83 -1.00 1.13 -2.16 0.00 0.00 0.00 175.10 173.90 1umj s PRO 78 N -0.93 1.80 -0.19 2.72 0.04 -1.26 -5.03 135.00 132.15 1umj s PRO 78 Ca 0.24 -0.21 -0.16 0.00 0.04 0.00 0.00 61.00 60.92 1umj s PRO 78 Cb -0.08 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.38 1umj s PRO 78 CO -0.13 -1.59 0.40 0.00 0.04 0.00 0.00 177.00 175.72 1umj s ALA 79 N -3.47 3.55 -0.33 8.56 0.00 -1.26 -5.03 121.76 123.78 1umj s ALA 79 Ca 0.64 -0.49 -0.00 0.00 0.00 0.00 0.00 51.96 52.10 1umj s ALA 79 Cb -0.09 -2.63 0.11 0.00 0.00 0.00 0.00 23.12 20.51 1umj s ALA 79 CO 0.48 -0.26 0.13 0.42 0.00 0.00 0.00 175.76 176.52 1umj s ILE 80 N 1.22 0.93 -0.17 0.00 1.01 -1.26 -4.16 121.20 118.77 1umj s ILE 80 Ca 0.20 -1.61 -0.03 0.00 0.00 0.00 0.00 60.65 59.21 1umj s ILE 80 Cb -0.15 -1.70 -0.02 0.00 0.01 0.00 0.00 42.46 40.61 1umj s ILE 80 CO 0.08 -0.73 -0.05 -0.63 0.00 0.00 0.00 174.94 173.61 1umj s ILE 81 N 1.38 3.58 -0.23 2.92 1.01 -0.31 -4.96 121.20 124.60 1umj s ILE 81 Ca 0.11 -0.45 -0.09 0.00 0.00 0.00 0.00 60.65 60.22 1umj s ILE 81 Cb -0.19 -2.58 -0.04 0.00 0.01 0.00 0.00 42.46 39.66 1umj s ILE 81 CO -0.20 0.47 0.11 -0.60 0.00 0.00 0.00 174.94 174.72 1umj s ARG 82 N 0.76 3.94 -0.18 2.79 3.52 -1.26 -0.37 118.95 128.15 1umj s ARG 82 Ca -0.02 -0.34 0.01 0.00 -0.13 0.00 0.00 55.73 55.24 1umj s ARG 82 Cb -0.15 -3.40 0.02 0.00 -1.56 0.00 0.00 34.95 29.87 1umj s ARG 82 CO 0.02 0.06 -0.18 0.42 -0.81 0.00 0.00 175.30 174.81 1umj s ILE 83 N 1.01 1.94 0.37 4.11 -1.09 -0.22 -5.00 121.20 122.33 1umj s ILE 83 Ca 0.06 -0.92 -0.26 0.00 -2.23 0.00 0.00 60.65 57.30 1umj s ILE 83 Cb -0.14 -1.80 -0.09 0.00 -1.58 0.00 0.00 42.46 38.86 1umj s ILE 83 CO 0.04 0.47 1.10 -1.81 -1.23 0.00 0.00 174.94 173.51 1umj s ASP 84 N 1.33 6.78 -0.24 3.58 1.01 -1.26 -0.80 116.67 127.07 1umj s ASP 84 Ca 0.04 2.19 -0.16 0.00 0.71 0.00 0.00 52.55 55.33 1umj s ASP 84 Cb -0.14 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.16 1umj s ASP 84 CO -0.12 -0.49 0.43 -0.69 0.21 0.00 0.00 175.17 174.51 1umj s VAL 85 N -1.47 5.15 0.22 -1.27 1.01 -1.04 -4.88 120.40 118.14 1umj s VAL 85 Ca 0.55 0.72 0.02 0.00 0.00 0.00 0.00 61.98 63.27 1umj s VAL 85 Cb -0.27 -3.75 -0.05 0.00 0.00 0.00 0.00 36.38 32.31 1umj s VAL 85 CO 0.34 0.18 1.54 0.44 0.00 0.00 0.00 175.10 177.60 1umj h ASP 86 N 7.78 0.36 -4.97 3.32 5.19 -1.95 -3.42 116.42 122.73 1umj h ASP 86 Ca -0.33 -0.21 0.01 0.00 -0.62 0.00 0.00 57.03 55.89 1umj h ASP 86 Cb 1.16 -0.11 -0.11 0.00 0.18 0.00 0.00 39.33 40.45 1umj h ASP 86 CO 0.69 0.88 0.25 -0.62 -3.12 0.00 0.00 179.24 177.33 1umj s ASP 87 N -6.91 -0.49 0.03 6.45 2.15 -1.26 -5.10 116.67 111.54 1umj s ASP 87 Ca -0.05 -0.10 -0.28 0.00 0.43 0.00 0.00 52.55 52.56 1umj s ASP 87 Cb 0.12 0.59 0.07 0.00 -0.30 0.00 0.00 42.92 43.40 1umj s ASP 87 CO 0.81 -0.98 0.66 0.54 -0.17 0.00 0.00 175.17 176.03 1umj s VAL 88 N -3.69 0.00 0.23 1.11 0.11 -1.26 -5.10 120.40 111.80 1umj s VAL 88 Ca 0.03 0.00 -0.30 0.00 -2.93 0.00 0.00 61.98 58.78 1umj s VAL 88 Cb -0.02 -1.00 -0.10 0.00 -1.53 0.00 0.00 36.38 33.73 1umj s VAL 88 CO -0.09 0.00 1.48 0.54 -3.33 0.00 0.00 175.10 173.70 1umj s ASN 89 N -1.84 6.61 0.26 3.54 4.22 -1.26 -4.90 114.94 121.57 1umj s ASN 89 Ca -0.06 2.68 -0.02 0.00 -2.14 0.00 0.00 52.86 53.33 1umj s ASN 89 Cb -0.00 -2.62 0.49 0.00 1.28 0.00 0.00 41.25 40.40 1umj s ASN 89 CO 0.00 -0.75 1.79 -0.08 -2.04 0.00 0.00 177.10 176.02 1umj h GLU 90 N 5.40 0.70 -0.37 3.55 4.57 -2.00 -1.81 114.58 124.62 1umj h GLU 90 Ca -0.45 -0.04 -0.05 0.00 -1.18 0.00 0.00 59.36 57.64 1umj h GLU 90 Cb 1.21 -0.16 -0.02 0.00 -0.16 0.00 0.00 28.75 29.63 1umj h GLU 90 CO 0.81 0.46 0.04 -0.44 -1.18 0.00 0.00 179.01 178.70 1umj h ASP 91 N 0.72 0.53 -0.28 1.04 3.32 -2.00 0.08 116.42 119.84 1umj h ASP 91 Ca 0.44 -0.09 -0.18 0.00 0.02 0.00 0.00 57.03 57.22 1umj h ASP 91 Cb 0.54 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 39.95 1umj h ASP 91 CO -0.31 0.58 -0.54 0.22 -1.72 0.00 0.00 179.24 177.47 1umj h TYR 92 N 0.55 1.08 -0.67 4.55 3.20 -1.74 -2.50 116.97 121.44 1umj h TYR 92 Ca 0.12 -0.39 0.03 0.00 3.14 0.00 0.00 58.73 61.63 1umj h TYR 92 Cb 0.30 -0.20 -0.04 0.00 1.54 0.00 0.00 36.73 38.32 1umj h TYR 92 CO 0.01 1.22 0.42 1.25 -1.64 0.00 0.00 178.16 179.42 1umj h LEU 93 N 0.64 0.69 -0.66 2.82 5.85 -0.70 -0.61 115.31 123.34 1umj h LEU 93 Ca 0.01 0.00 0.01 0.00 0.84 0.00 0.00 57.88 58.74 1umj h LEU 93 Cb 1.15 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 42.00 1umj h LEU 93 CO 0.12 0.48 0.43 0.11 -0.34 0.00 0.00 178.44 179.24 1umj h LYS 94 N 0.83 0.86 -0.18 1.25 1.57 -0.93 -0.78 116.57 119.19 1umj h LYS 94 Ca 0.27 -0.05 -0.00 0.00 -1.87 0.00 0.00 60.65 59.00 1umj h LYS 94 Cb 0.02 -0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.13 1umj h LYS 94 CO -0.11 0.57 0.10 2.35 -0.57 0.00 0.00 179.45 181.79 1umj h TRP 95 N 0.88 0.24 -0.86 -1.35 7.01 -0.96 -1.44 115.95 119.48 1umj h TRP 95 Ca 0.25 -0.01 0.01 0.00 2.11 0.00 0.00 58.89 61.25 1umj h TRP 95 Cb -0.08 -0.08 -0.04 0.00 -2.10 0.00 0.00 29.16 26.86 1umj h TRP 95 CO -0.03 0.23 0.56 1.25 -2.79 0.00 0.00 178.44 177.66 1umj h LEU 96 N 0.19 0.99 -0.08 0.65 6.46 -0.74 -1.09 115.31 121.68 1umj h LEU 96 Ca 0.06 -0.03 -0.00 0.00 -0.12 0.00 0.00 57.88 57.79 1umj h LEU 96 Cb 0.06 -0.25 -0.00 0.00 -0.73 0.00 0.00 40.66 39.74 1umj h LEU 96 CO -0.01 0.72 0.03 0.40 -0.62 0.00 0.00 178.44 178.97 1umj h ILE 97 N 1.16 1.14 -0.92 4.05 2.04 -0.98 -2.61 117.51 121.39 1umj h ILE 97 Ca 0.31 -0.41 0.02 0.00 1.00 0.00 0.00 64.86 65.78 1umj h ILE 97 Cb -0.12 1.27 -0.05 0.00 -0.74 0.00 0.00 36.82 37.17 1umj h ILE 97 CO -0.07 0.12 0.61 -0.33 0.00 0.00 0.00 178.15 178.48 1umj h GLU 98 N -0.02 1.18 0.00 2.37 3.07 -1.07 -2.66 114.58 117.45 1umj h GLU 98 Ca 0.03 -0.07 0.00 0.00 -0.50 0.00 0.00 59.36 58.82 1umj h GLU 98 Cb 0.16 -0.27 0.00 0.00 -0.84 0.00 0.00 28.75 27.81 1umj h GLU 98 CO -0.00 0.78 0.00 0.39 -1.40 0.00 0.00 179.01 178.78 1umj n GLU 99 N -4.41 0.22 -3.53 2.33 -0.58 -0.43 -4.87 120.64 109.37 1umj n GLU 99 Ca 0.11 0.30 -0.24 0.00 -0.42 0.00 0.00 57.16 56.91 1umj n GLU 99 Cb 0.05 -1.82 0.03 0.00 -0.57 0.00 0.00 31.44 29.13 1umj n GLU 99 CO 0.00 0.00 0.00 0.95 -0.48 0.00 0.00 177.13 177.60 1umj s THR 100 N -3.19 1.76 -1.59 2.62 -4.23 -1.00 -4.81 115.64 105.20 1umj s THR 100 Ca 0.08 -1.28 0.00 0.00 -1.18 0.00 0.00 61.69 59.31 1umj s THR 100 Cb 0.11 -2.04 0.00 0.00 1.34 0.00 0.00 72.50 71.91 1umj s THR 100 CO 0.50 0.00 0.40 0.29 -0.54 0.00 0.00 174.62 175.27