#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j2m h PRO 2 N 0.00 0.76 -0.82 1.61 0.13 -2.05 -3.38 132.00 128.25 1j2m h PRO 2 Ca 0.00 -0.58 -0.33 0.00 -0.87 0.00 0.00 66.00 64.22 1j2m h PRO 2 Cb 0.00 0.11 -0.38 0.00 0.13 0.00 0.00 31.00 30.86 1j2m h PRO 2 CO 0.00 1.20 -1.10 0.41 -0.23 0.00 0.00 178.00 178.27 1j2m n GLY 3 N 0.59 1.55 0.05 1.56 0.00 -1.26 -4.87 105.19 102.81 1j2m n GLY 3 Ca -0.06 -1.14 -0.05 0.00 0.00 0.00 0.00 46.02 44.77 1j2m n GLY 3 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j2m n GLY 4 N -0.21 -0.54 0.18 -0.02 0.00 -1.26 -4.69 105.19 98.65 1j2m n GLY 4 Ca 0.07 -0.19 -0.11 0.00 0.00 0.00 0.00 46.02 45.80 1j2m n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1j2m h SER 5 N 0.00 -0.29 -4.30 1.61 0.02 -1.89 -3.45 113.55 105.24 1j2m h SER 5 Ca -0.28 -0.22 -0.50 0.00 -0.84 0.00 0.00 61.79 59.94 1j2m h SER 5 Cb 1.61 0.08 0.11 0.00 0.14 0.00 0.00 62.40 64.34 1j2m h SER 5 CO 0.02 0.19 0.34 -2.16 -1.14 0.00 0.00 176.83 174.08 1j2m s PRO 6 N -3.64 2.46 0.00 3.45 0.04 -1.26 -5.05 135.00 131.00 1j2m s PRO 6 Ca -0.12 0.91 0.00 0.00 0.04 0.00 0.00 61.00 61.83 1j2m s PRO 6 Cb 0.01 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.61 1j2m s PRO 6 CO 0.43 -1.43 0.00 0.41 0.04 0.00 0.00 177.00 176.45 1j2m n GLY 7 N -1.79 3.47 0.00 0.56 0.00 -1.26 -5.00 105.19 101.15 1j2m n GLY 7 Ca 0.08 -0.38 0.00 0.00 0.00 0.00 0.00 46.02 45.72 1j2m n GLY 7 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j2m n GLY 8 N 1.52 -2.30 3.75 -0.02 0.00 -1.26 -4.70 105.19 102.19 1j2m n GLY 8 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 1j2m n GLY 8 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1j2m s LEU 9 N -0.88 4.61 -0.86 0.99 1.02 -1.26 -4.93 118.68 117.36 1j2m s LEU 9 Ca 0.00 2.05 -0.07 0.00 0.02 0.00 0.00 54.13 56.14 1j2m s LEU 9 Cb 0.00 -3.61 -0.06 0.00 0.02 0.00 0.00 46.19 42.53 1j2m s LEU 9 CO 0.00 0.04 2.98 1.67 0.02 0.00 0.00 176.35 181.07 1j2m n GLN 10 N 1.46 3.16 -2.00 1.70 -0.06 -1.26 -4.66 117.38 115.72 1j2m n GLN 10 Ca -0.01 -2.18 -0.12 0.00 -2.00 0.00 0.00 57.00 52.69 1j2m n GLN 10 Cb 0.46 -2.40 -0.02 0.00 -4.06 0.00 0.00 30.24 24.22 1j2m n GLN 10 CO 0.00 0.00 0.00 1.63 -0.20 0.00 0.00 177.06 178.49 1j2m n LYS 11 N 2.29 -1.86 -2.81 3.69 5.02 -1.26 -4.84 118.16 118.39 1j2m n LYS 11 Ca 0.59 0.61 -0.30 0.00 -2.02 0.00 0.00 58.31 57.19 1j2m n LYS 11 Cb 0.49 -5.05 -0.02 0.00 -0.02 0.00 0.00 35.03 30.43 1j2m n LYS 11 CO 0.00 0.00 0.00 2.89 -0.52 0.00 0.00 177.40 179.77 1j2m n ARG 12 N -2.37 3.66 -1.62 1.97 1.85 -1.26 -4.92 116.66 113.97 1j2m n ARG 12 Ca -0.13 -4.76 0.00 0.00 -1.00 0.00 0.00 57.85 51.96 1j2m n ARG 12 Cb 0.51 -2.28 0.00 0.00 -1.05 0.00 0.00 32.46 29.64 1j2m n ARG 12 CO 0.00 0.00 0.00 -2.39 -0.01 0.00 0.00 177.63 175.23 1j2m n HIS 13 N -0.25 -0.48 0.00 2.89 1.44 -1.26 -5.07 115.22 112.48 1j2m n HIS 13 Ca 0.35 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 56.06 1j2m n HIS 13 Cb 0.39 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.50 1j2m n HIS 13 CO 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 176.34 173.53 1j2m n ALA 14 N -3.00 -0.00 -2.04 1.59 0.00 -1.26 -3.91 120.51 111.89 1j2m n ALA 14 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1j2m n ALA 14 Cb 0.00 0.04 0.00 0.00 0.00 0.00 0.00 19.45 19.49 1j2m n ALA 14 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1j2m n ARG 15 N -0.59 0.00 -1.03 0.00 1.85 -1.25 -1.73 116.66 113.91 1j2m n ARG 15 Ca 0.00 0.00 -0.19 0.00 -1.00 0.00 0.00 57.85 56.66 1j2m n ARG 15 Cb 0.00 0.00 0.16 0.00 -1.05 0.00 0.00 32.46 31.57 1j2m n ARG 15 CO 0.00 0.00 0.00 1.33 -0.01 0.00 0.00 177.63 178.95 1j2m n VAL 16 N 0.00 2.85 0.10 8.89 0.24 -1.26 -4.24 118.33 124.92 1j2m n VAL 16 Ca 0.00 -1.61 -0.05 0.00 -2.04 0.00 0.00 64.34 60.65 1j2m n VAL 16 Cb 0.00 -0.54 -0.02 0.00 -1.47 0.00 0.00 33.84 31.81 1j2m n VAL 16 CO 0.00 0.00 0.00 0.74 -2.14 0.00 0.00 176.83 175.43 1j2m h THR 17 N 0.99 0.00 -2.90 3.34 2.02 -1.94 -3.42 112.91 111.00 1j2m h THR 17 Ca 0.51 -0.40 -0.28 0.00 0.77 0.00 0.00 66.41 67.01 1j2m h THR 17 Cb 2.55 0.00 -0.05 0.00 -1.74 0.00 0.00 68.15 68.92 1j2m h THR 17 CO 0.91 0.00 -0.32 0.52 0.37 0.00 0.00 175.52 177.01 1j2m n VAL 18 N -3.96 -0.43 -3.09 3.16 0.31 -1.26 -3.07 118.33 109.99 1j2m n VAL 18 Ca -0.04 0.00 -0.18 0.00 -0.01 0.00 0.00 64.34 64.11 1j2m n VAL 18 Cb 0.12 -1.74 0.02 0.00 -0.91 0.00 0.00 33.84 31.33 1j2m n VAL 18 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 1j2m n LYS 19 N -2.52 -2.18 -1.55 5.55 4.01 -1.26 -4.68 118.16 115.52 1j2m n LYS 19 Ca -0.15 1.85 -0.15 0.00 -0.51 0.00 0.00 58.31 59.34 1j2m n LYS 19 Cb 0.57 -4.46 -0.08 0.00 -0.51 0.00 0.00 35.03 30.55 1j2m n LYS 19 CO 0.00 0.00 0.00 0.66 -1.11 0.00 0.00 177.40 176.95 1j2m n TYR 20 N -0.38 1.11 -1.56 2.13 4.01 -1.17 -4.84 117.16 116.45 1j2m n TYR 20 Ca 0.04 -0.01 -0.38 0.00 -0.16 0.00 0.00 57.90 57.39 1j2m n TYR 20 Cb 0.54 -2.48 -0.03 0.00 -0.31 0.00 0.00 39.34 37.06 1j2m n TYR 20 CO 0.00 0.00 0.00 0.34 -0.46 0.00 0.00 176.86 176.74 1j2m s ASP 21 N 10.28 4.70 0.00 7.72 2.15 -1.26 -4.54 116.67 135.72 1j2m s ASP 21 Ca 0.96 1.32 0.00 0.00 0.43 0.00 0.00 52.55 55.26 1j2m s ASP 21 Cb -0.19 -2.50 0.00 0.00 -0.30 0.00 0.00 42.92 39.93 1j2m s ASP 21 CO 0.13 -2.64 0.00 0.54 -0.17 0.00 0.00 175.17 173.03 1j2m n ARG 22 N 8.94 0.00 -3.63 4.34 5.12 -1.26 -5.14 116.66 125.04 1j2m n ARG 22 Ca 0.35 0.00 -0.16 0.00 -1.93 0.00 0.00 57.85 56.11 1j2m n ARG 22 Cb 0.52 -0.03 -0.07 0.00 -1.16 0.00 0.00 32.46 31.72 1j2m n ARG 22 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 1j2m s ARG 23 N -1.96 0.87 -0.46 5.56 6.06 -1.26 -5.04 118.95 122.72 1j2m s ARG 23 Ca 0.00 0.10 0.04 0.00 -2.50 0.00 0.00 55.73 53.37 1j2m s ARG 23 Cb 0.00 0.40 0.44 0.00 0.06 0.00 0.00 34.95 35.86 1j2m s ARG 23 CO 0.00 -0.25 1.47 0.39 -2.50 0.00 0.00 175.30 174.40 1j2m n GLU 24 N 1.17 3.28 0.00 5.12 1.02 -1.26 -4.53 120.64 125.44 1j2m n GLU 24 Ca -0.20 -3.94 0.00 0.00 -0.02 0.00 0.00 57.16 53.00 1j2m n GLU 24 Cb 0.57 -2.28 0.00 0.00 -0.02 0.00 0.00 31.44 29.71 1j2m n GLU 24 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1j2m n LEU 25 N -0.72 0.06 -0.37 -4.62 0.00 -1.26 -4.91 117.00 105.19 1j2m n LEU 25 Ca 0.49 0.11 0.00 0.00 0.00 0.00 0.00 56.01 56.61 1j2m n LEU 25 Cb 0.78 -0.46 0.00 0.00 0.00 0.00 0.00 43.42 43.74 1j2m n LEU 25 CO 0.50 -0.46 0.24 1.67 0.00 0.00 0.00 177.39 179.34 1j2m n GLN 26 N -2.29 0.00 0.02 1.96 7.27 -1.26 -4.85 117.38 118.23 1j2m n GLN 26 Ca 0.00 -0.73 0.01 0.00 0.07 0.00 0.00 57.00 56.35 1j2m n GLN 26 Cb 0.00 -0.42 -0.09 0.00 2.41 0.00 0.00 30.24 32.13 1j2m n GLN 26 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 1j2m n ARG 27 N 0.00 0.63 0.03 3.69 -4.01 -1.26 -4.03 116.66 111.72 1j2m n ARG 27 Ca 0.00 0.16 -0.14 0.00 -1.04 0.00 0.00 57.85 56.83 1j2m n ARG 27 Cb 0.62 -1.76 -0.03 0.00 -3.04 0.00 0.00 32.46 28.26 1j2m n ARG 27 CO 0.00 0.00 0.00 -0.09 -3.04 0.00 0.00 177.63 174.50 1j2m h ARG 28 N 0.00 0.54 -0.69 2.89 9.65 -1.89 -2.72 114.38 122.17 1j2m h ARG 28 Ca -0.18 -0.48 0.02 0.00 -1.10 0.00 0.00 59.98 58.24 1j2m h ARG 28 Cb 1.57 0.11 -0.04 0.00 -1.39 0.00 0.00 29.97 30.22 1j2m h ARG 28 CO 0.04 1.11 0.44 1.25 2.80 0.00 0.00 179.97 185.61 1j2m h LEU 29 N 0.35 0.73 -0.64 3.80 5.85 -1.92 -1.88 115.31 121.61 1j2m h LEU 29 Ca -0.06 -0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.63 1j2m h LEU 29 Cb 1.43 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 42.26 1j2m h LEU 29 CO 0.15 0.52 0.29 -0.78 -0.34 0.00 0.00 178.44 178.28 1j2m h ASP 30 N 0.87 0.85 0.03 1.25 1.82 -1.69 -2.72 116.42 116.83 1j2m h ASP 30 Ca 0.27 -0.14 0.01 0.00 -0.39 0.00 0.00 57.03 56.78 1j2m h ASP 30 Cb -0.03 -0.22 -0.03 0.00 0.68 0.00 0.00 39.33 39.73 1j2m h ASP 30 CO -0.09 0.75 -0.31 0.58 -1.61 0.00 0.00 179.24 178.56 1j2m h VAL 31 N 0.88 0.00 -0.90 2.25 2.07 -1.02 -0.88 116.25 118.65 1j2m h VAL 31 Ca 0.22 0.00 0.23 0.00 0.82 0.00 0.00 66.70 67.97 1j2m h VAL 31 Cb 0.14 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 29.85 1j2m h VAL 31 CO -0.03 0.00 0.62 -0.08 0.02 0.00 0.00 177.57 178.10 1j2m h GLU 32 N -0.42 0.24 0.18 1.57 4.57 -1.47 0.32 114.58 119.57 1j2m h GLU 32 Ca 0.00 -0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.16 1j2m h GLU 32 Cb 0.43 -0.05 0.00 0.00 -0.16 0.00 0.00 28.75 28.97 1j2m h GLU 32 CO -0.19 0.16 -0.08 -0.22 -1.18 0.00 0.00 179.01 177.49 1j2m h LYS 33 N 0.24 -0.23 0.00 1.92 3.11 -0.84 -2.77 116.57 118.00 1j2m h LYS 33 Ca 0.46 0.02 -0.09 0.00 -2.81 0.00 0.00 60.65 58.22 1j2m h LYS 33 Cb 1.40 0.05 -0.01 0.00 -1.00 0.00 0.00 32.23 32.67 1j2m h LYS 33 CO -0.12 -0.15 -0.44 0.11 -2.81 0.00 0.00 179.45 176.03 1j2m h TRP 34 N -0.25 0.00 -0.19 1.91 5.08 -1.34 -2.72 115.95 118.43 1j2m h TRP 34 Ca -0.02 0.00 -0.04 0.00 1.08 0.00 0.00 58.89 59.90 1j2m h TRP 34 Cb 0.18 0.00 -0.01 0.00 -3.00 0.00 0.00 29.16 26.34 1j2m h TRP 34 CO 0.17 0.44 -0.05 0.97 -1.28 0.00 0.00 178.44 178.70 1j2m h ILE 35 N 0.00 1.29 0.16 0.12 2.10 -1.03 -2.64 117.51 117.50 1j2m h ILE 35 Ca -0.00 -1.03 -0.27 0.00 1.08 0.00 0.00 64.86 64.63 1j2m h ILE 35 Cb 1.22 1.57 0.03 0.00 -1.09 0.00 0.00 36.82 38.55 1j2m h ILE 35 CO 0.06 0.31 -1.17 -0.78 -1.08 0.00 0.00 178.15 175.49 1j2m h ASP 36 N 0.09 0.75 0.47 2.19 3.58 -1.58 -2.86 116.42 119.06 1j2m h ASP 36 Ca 0.05 -0.88 -0.01 0.00 0.42 0.00 0.00 57.03 56.61 1j2m h ASP 36 Cb 0.49 -0.24 -0.02 0.00 1.72 0.00 0.00 39.33 41.28 1j2m h ASP 36 CO 0.02 1.56 -0.44 1.23 -2.88 0.00 0.00 179.24 178.73 1j2m h GLY 37 N 0.06 -1.09 0.82 -0.78 0.00 -1.56 0.18 103.07 100.71 1j2m h GLY 37 Ca -0.19 0.51 0.01 0.00 0.00 0.00 0.00 47.33 47.66 1j2m h GLY 37 CO 0.22 -0.35 -0.07 3.21 0.00 0.00 0.00 176.54 179.55 1j2m h ARG 38 N -0.91 -0.13 -0.86 4.80 -0.00 -1.61 -2.13 114.38 113.53 1j2m h ARG 38 Ca -0.05 0.01 0.11 0.00 -0.50 0.00 0.00 59.98 59.55 1j2m h ARG 38 Cb 0.80 0.03 -0.06 0.00 0.00 0.00 0.00 29.97 30.74 1j2m h ARG 38 CO -0.05 -0.09 0.56 -0.07 0.00 0.00 0.00 179.97 180.32 1j2m h LEU 39 N -0.14 0.71 -1.35 3.04 4.07 -1.34 0.95 115.31 121.26 1j2m h LEU 39 Ca 0.03 0.03 0.01 0.00 0.08 0.00 0.00 57.88 58.02 1j2m h LEU 39 Cb 0.17 -0.12 -0.03 0.00 1.08 0.00 0.00 40.66 41.76 1j2m h LEU 39 CO -0.07 0.40 0.44 -0.08 -1.08 0.00 0.00 178.44 178.05 1j2m h GLU 40 N 0.77 0.87 0.00 1.13 4.81 0.04 -2.70 114.58 119.50 1j2m h GLU 40 Ca 0.41 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 59.59 1j2m h GLU 40 Cb 0.53 -0.20 0.00 0.00 0.63 0.00 0.00 28.75 29.71 1j2m h GLU 40 CO -0.18 0.58 -1.27 0.39 -0.73 0.00 0.00 179.01 177.80 1j2m n GLU 41 N -4.44 0.57 0.00 1.92 1.02 -0.19 -4.36 120.64 115.17 1j2m n GLU 41 Ca 0.07 -0.06 0.00 0.00 -0.02 0.00 0.00 57.16 57.15 1j2m n GLU 41 Cb 0.05 -1.44 0.00 0.00 -0.02 0.00 0.00 31.44 30.02 1j2m n GLU 41 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1j2m n LEU 42 N -1.72 1.09 -3.53 -4.62 4.32 0.31 -4.84 117.00 108.01 1j2m n LEU 42 Ca 0.01 0.10 -0.27 0.00 -0.02 0.00 0.00 56.01 55.83 1j2m n LEU 42 Cb 0.38 -0.18 -0.09 0.00 -1.62 0.00 0.00 43.42 41.91 1j2m n LEU 42 CO 0.41 -0.18 -0.10 -1.22 -1.22 0.00 0.00 177.39 175.08 1j2m n TYR 43 N -1.40 1.97 0.22 -1.77 4.01 -1.04 -4.93 117.16 114.22 1j2m n TYR 43 Ca 0.00 -3.95 0.18 0.00 -0.16 0.00 0.00 57.90 53.97 1j2m n TYR 43 Cb 0.00 -0.39 0.82 0.00 -0.31 0.00 0.00 39.34 39.46 1j2m n TYR 43 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1j2m h ARG 44 N 4.80 0.00 0.00 -0.72 2.47 -1.71 -3.28 114.38 115.94 1j2m h ARG 44 Ca 0.17 0.00 -0.17 0.00 -1.26 0.00 0.00 59.98 58.72 1j2m h ARG 44 Cb 0.77 0.00 -0.13 0.00 -1.65 0.00 0.00 29.97 28.97 1j2m h ARG 44 CO 0.65 0.00 -0.21 0.41 0.56 0.00 0.00 179.97 181.38 1j2m n GLY 45 N -1.35 0.95 0.00 0.04 0.00 -1.26 -4.96 105.19 98.61 1j2m n GLY 45 Ca 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 46.02 45.94 1j2m n GLY 45 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1j2m n ARG 46 N -0.75 5.11 -3.87 1.61 5.12 -1.24 -5.02 116.66 117.62 1j2m n ARG 46 Ca -0.11 0.00 -0.28 0.00 -1.93 0.00 0.00 57.85 55.53 1j2m n ARG 46 Cb 0.80 -0.63 0.03 0.00 -1.16 0.00 0.00 32.46 31.49 1j2m n ARG 46 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 1j2m n GLU 47 N -1.12 -5.28 -0.01 5.56 1.02 -1.26 -4.86 120.64 114.69 1j2m n GLU 47 Ca 0.00 0.59 -0.01 0.00 -0.02 0.00 0.00 57.16 57.72 1j2m n GLU 47 Cb 0.00 -5.37 -0.02 0.00 -0.02 0.00 0.00 31.44 26.03 1j2m n GLU 47 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1j2m n ALA 48 N -4.57 1.94 0.25 0.62 0.00 -1.26 -4.61 120.51 112.87 1j2m n ALA 48 Ca -0.06 -0.18 0.18 0.00 0.00 0.00 0.00 53.44 53.38 1j2m n ALA 48 Cb 0.57 0.18 0.89 0.00 0.00 0.00 0.00 19.45 21.09 1j2m n ALA 48 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1j2m h ASP 49 N 0.00 0.00 -3.61 0.00 1.82 -1.88 -3.40 116.42 109.35 1j2m h ASP 49 Ca -0.07 0.00 -0.61 0.00 -0.39 0.00 0.00 57.03 55.95 1j2m h ASP 49 Cb 1.13 0.00 -0.12 0.00 0.68 0.00 0.00 39.33 41.02 1j2m h ASP 49 CO 0.00 0.00 0.43 0.00 -1.61 0.00 0.00 179.24 178.06 1j2m s MET 50 N -4.47 3.55 0.00 0.28 0.23 -0.70 -3.81 119.30 114.37 1j2m s MET 50 Ca -0.04 0.10 0.00 0.00 -1.03 0.00 0.00 55.69 54.71 1j2m s MET 50 Cb 0.14 -3.90 0.00 0.00 -1.53 0.00 0.00 34.83 29.54 1j2m s MET 50 CO 0.48 -1.07 0.10 -0.35 -2.03 0.00 0.00 175.02 172.15 1j2m n PRO 51 N 6.76 0.00 0.00 3.16 -0.04 -1.26 -5.02 135.00 138.60 1j2m n PRO 51 Ca 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.50 1j2m n PRO 51 Cb 0.48 -0.51 0.00 0.00 -0.04 0.00 0.00 33.50 33.43 1j2m n PRO 51 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 1j2m n ASP 52 N -0.38 0.00 0.00 3.54 5.75 -1.26 -5.12 116.55 119.09 1j2m n ASP 52 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 1j2m n ASP 52 Cb 0.00 0.04 0.00 0.00 -1.03 0.00 0.00 41.12 40.13 1j2m n ASP 52 CO 0.00 0.00 0.00 1.21 -0.11 0.00 0.00 177.20 178.30 1j2m n GLU 53 N -1.17 0.00 -3.70 0.11 2.13 -1.26 -5.07 120.64 111.68 1j2m n GLU 53 Ca 0.00 0.00 -0.04 0.00 0.66 0.00 0.00 57.16 57.78 1j2m n GLU 53 Cb 0.00 0.00 -0.01 0.00 0.27 0.00 0.00 31.44 31.70 1j2m n GLU 53 CO 0.00 0.00 0.00 0.54 -0.41 0.00 0.00 177.13 177.26 1j2m s VAL 54 N 2.60 0.00 1.11 6.31 0.11 -1.26 -4.12 120.40 125.16 1j2m s VAL 54 Ca 0.00 -0.52 -0.14 0.00 -2.93 0.00 0.00 61.98 58.39 1j2m s VAL 54 Cb 0.00 -1.81 0.25 0.00 -1.53 0.00 0.00 36.38 33.29 1j2m s VAL 54 CO 0.00 0.00 1.06 0.21 -3.33 0.00 0.00 175.10 173.04 1j2m s ASN 55 N -2.86 1.58 -0.00 3.54 3.84 -1.26 -5.00 114.94 114.78 1j2m s ASN 55 Ca 0.11 1.17 0.00 0.00 0.21 0.00 0.00 52.86 54.35 1j2m s ASN 55 Cb -0.01 -1.81 -0.01 0.00 -0.55 0.00 0.00 41.25 38.88 1j2m s ASN 55 CO -0.00 -3.78 0.00 2.30 -2.79 0.00 0.00 177.10 172.83 1j2m n ILE 56 N -4.60 0.02 0.15 -5.21 -6.64 -1.26 -4.65 119.36 97.17 1j2m n ILE 56 Ca 0.06 -0.02 0.19 0.00 -1.77 0.00 0.00 62.75 61.21 1j2m n ILE 56 Cb 0.57 -0.53 0.77 0.00 -1.44 0.00 0.00 39.64 39.01 1j2m n ILE 56 CO 0.00 0.00 0.00 0.44 -1.77 0.00 0.00 176.55 175.22 1j2m h ASP 57 N 0.00 0.00 -0.02 7.28 3.32 -1.94 0.13 116.42 125.19 1j2m h ASP 57 Ca -0.01 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.05 1j2m h ASP 57 Cb 0.72 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.27 1j2m h ASP 57 CO 0.00 0.00 0.03 -0.33 -1.72 0.00 0.00 179.24 177.22 1j2m h GLU 58 N 0.00 0.00 0.00 3.56 5.08 -1.83 -2.80 114.58 118.59 1j2m h GLU 58 Ca 0.15 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 58.40 1j2m h GLU 58 Cb 0.91 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.14 1j2m h GLU 58 CO -0.00 0.00 -1.38 -0.11 -1.00 0.00 0.00 179.01 176.51 1j2m n LEU 59 N -3.64 0.73 0.32 1.33 7.94 0.35 -4.56 117.00 119.47 1j2m n LEU 59 Ca -0.02 -0.01 0.20 0.00 -1.11 0.00 0.00 56.01 55.06 1j2m n LEU 59 Cb 0.12 0.04 1.09 0.00 0.53 0.00 0.00 43.42 45.20 1j2m n LEU 59 CO 0.25 0.25 1.16 0.25 -1.11 0.00 0.00 177.39 178.20 1j2m h LEU 60 N 0.00 0.00 0.86 -1.96 5.85 -1.14 -3.45 115.31 115.47 1j2m h LEU 60 Ca -0.15 0.00 -0.37 0.00 0.84 0.00 0.00 57.88 58.19 1j2m h LEU 60 Cb 1.32 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 42.32 1j2m h LEU 60 CO 0.00 0.00 -0.55 -0.62 -0.34 0.00 0.00 178.44 176.93 1j2m n GLU 61 N -3.36 -3.73 -0.46 1.25 1.02 -1.07 -4.93 120.64 109.36 1j2m n GLU 61 Ca -0.03 0.62 -0.28 0.00 -0.02 0.00 0.00 57.16 57.44 1j2m n GLU 61 Cb 0.10 -5.36 0.27 0.00 -0.02 0.00 0.00 31.44 26.43 1j2m n GLU 61 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 1j2m s LEU 62 N -6.47 0.28 0.56 -4.62 2.96 -1.26 -4.85 118.68 105.29 1j2m s LEU 62 Ca 0.33 1.38 0.24 0.00 -0.22 0.00 0.00 54.13 55.86 1j2m s LEU 62 Cb -0.17 -3.15 1.58 0.00 0.50 0.00 0.00 46.19 44.95 1j2m s LEU 62 CO 0.41 -4.58 2.19 -0.08 -1.32 0.00 0.00 176.35 172.98 1j2m h GLU 63 N -2.88 0.00 -2.02 1.98 4.81 -1.99 -2.88 114.58 111.59 1j2m h GLU 63 Ca -0.60 0.00 -0.59 0.00 -0.13 0.00 0.00 59.36 58.04 1j2m h GLU 63 Cb 1.34 0.00 -0.42 0.00 0.63 0.00 0.00 28.75 30.30 1j2m h GLU 63 CO 0.46 0.00 -0.68 0.43 -0.73 0.00 0.00 179.01 178.50 1j2m n SER 64 N -4.13 4.55 0.30 1.04 7.64 -1.26 -4.85 113.62 116.90 1j2m n SER 64 Ca -0.02 -3.69 0.19 0.00 1.01 0.00 0.00 58.87 56.35 1j2m n SER 64 Cb 0.13 -0.53 1.00 0.00 -1.01 0.00 0.00 64.21 63.80 1j2m n SER 64 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 1j2m h GLU 65 N 2.84 0.00 -0.04 1.43 4.81 -1.82 -1.49 114.58 120.32 1j2m h GLU 65 Ca 0.19 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.43 1j2m h GLU 65 Cb 0.65 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.03 1j2m h GLU 65 CO 0.83 0.00 0.16 1.49 -0.73 0.00 0.00 179.01 180.75 1j2m h GLU 66 N 0.00 0.00 0.00 1.92 4.81 -1.90 -0.57 114.58 118.84 1j2m h GLU 66 Ca 0.02 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.25 1j2m h GLU 66 Cb 0.24 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.62 1j2m h GLU 66 CO -0.00 0.00 0.00 1.05 -0.73 0.00 0.00 179.01 179.33 1j2m h GLU 67 N 0.00 0.00 -0.91 1.92 4.11 -1.68 -2.94 114.58 115.07 1j2m h GLU 67 Ca 0.02 0.00 0.09 0.00 0.07 0.00 0.00 59.36 59.54 1j2m h GLU 67 Cb 0.33 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.51 1j2m h GLU 67 CO -0.00 0.00 0.55 0.07 0.07 0.00 0.00 179.01 179.70 1j2m h ARG 68 N 0.00 0.90 -0.09 1.06 0.11 -1.33 -0.44 114.38 114.59 1j2m h ARG 68 Ca 0.00 -0.05 -0.17 0.00 0.10 0.00 0.00 59.98 59.85 1j2m h ARG 68 Cb 0.15 -0.20 0.01 0.00 1.11 0.00 0.00 29.97 31.04 1j2m h ARG 68 CO 0.00 0.60 -0.62 0.77 0.10 0.00 0.00 179.97 180.82 1j2m h SER 69 N 0.93 0.71 -0.91 0.08 0.02 -1.75 -2.84 113.55 109.79 1j2m h SER 69 Ca 0.43 -0.66 -0.01 0.00 -0.84 0.00 0.00 61.79 60.71 1j2m h SER 69 Cb 0.35 -0.21 -0.04 0.00 0.14 0.00 0.00 62.40 62.64 1j2m h SER 69 CO -0.23 1.26 0.54 -0.09 -1.14 0.00 0.00 176.83 177.17 1j2m h ARG 70 N 0.21 1.24 0.51 3.45 1.12 -1.57 -0.05 114.38 119.29 1j2m h ARG 70 Ca -0.05 -0.12 -0.03 0.00 -1.11 0.00 0.00 59.98 58.68 1j2m h ARG 70 Cb 1.27 -0.26 0.01 0.00 -0.01 0.00 0.00 29.97 30.98 1j2m h ARG 70 CO 0.13 0.87 -0.25 0.87 -3.11 0.00 0.00 179.97 178.48 1j2m h LYS 71 N 1.26 -0.66 -0.15 0.20 1.79 -1.11 -2.78 116.57 115.11 1j2m h LYS 71 Ca 0.33 0.05 -0.00 0.00 -2.18 0.00 0.00 60.65 58.84 1j2m h LYS 71 Cb -0.04 0.15 -0.01 0.00 -1.58 0.00 0.00 32.23 30.75 1j2m h LYS 71 CO -0.06 -0.37 0.08 -0.84 -1.08 0.00 0.00 179.45 177.18 1j2m h ILE 72 N -0.88 1.05 0.72 1.86 3.07 -1.38 -0.94 117.51 121.02 1j2m h ILE 72 Ca -0.07 -0.13 -0.03 0.00 1.55 0.00 0.00 64.86 66.18 1j2m h ILE 72 Cb 0.60 0.85 -0.00 0.00 -0.27 0.00 0.00 36.82 38.00 1j2m h ILE 72 CO 0.12 0.05 -0.46 -0.61 -1.05 0.00 0.00 178.15 176.20 1j2m h GLN 73 N 0.20 -1.07 -0.47 0.16 4.15 -0.80 -0.58 115.11 116.70 1j2m h GLN 73 Ca 0.05 0.07 -0.10 0.00 0.77 0.00 0.00 58.65 59.45 1j2m h GLN 73 Cb 0.01 0.24 -0.02 0.00 0.21 0.00 0.00 27.48 27.92 1j2m h GLN 73 CO -0.01 -0.71 -0.09 0.78 -1.93 0.00 0.00 178.83 176.87 1j2m h GLY 74 N -1.11 0.92 1.55 2.39 0.00 -1.36 0.85 103.07 106.30 1j2m h GLY 74 Ca -0.10 -0.69 0.06 0.00 0.00 0.00 0.00 47.33 46.61 1j2m h GLY 74 CO 0.09 0.63 0.16 -2.00 0.00 0.00 0.00 176.54 175.43 1j2m h LEU 75 N 0.77 0.00 0.00 3.11 5.85 -1.01 -2.26 115.31 121.78 1j2m h LEU 75 Ca 0.13 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.85 1j2m h LEU 75 Cb 0.59 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.62 1j2m h LEU 75 CO 0.04 0.00 -1.69 0.18 -0.34 0.00 0.00 178.44 176.62 1j2m n LEU 76 N -4.41 0.03 -0.07 2.25 4.32 -0.24 -4.43 117.00 114.46 1j2m n LEU 76 Ca 0.02 -0.02 0.25 0.00 -0.02 0.00 0.00 56.01 56.24 1j2m n LEU 76 Cb 0.31 0.00 0.72 0.00 -1.62 0.00 0.00 43.42 42.83 1j2m n LEU 76 CO 0.35 0.01 1.22 0.50 -1.22 0.00 0.00 177.39 178.25 1j2m h LYS 77 N 0.00 0.00 0.00 3.23 3.64 0.13 0.89 116.57 124.47 1j2m h LYS 77 Ca 0.00 0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 59.32 1j2m h LYS 77 Cb 0.72 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 32.53 1j2m h LYS 77 CO 0.00 0.00 -0.28 0.77 -2.27 0.00 0.00 179.45 177.67 1j2m h SER 78 N 0.00 0.00 0.00 4.20 0.02 -1.77 -3.41 113.55 112.59 1j2m h SER 78 Ca 0.33 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.28 1j2m h SER 78 Cb 1.42 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.96 1j2m h SER 78 CO -0.00 0.28 0.00 0.00 -1.14 0.00 0.00 176.83 175.97 1j2m s THR 80 N -0.75 3.01 0.84 0.00 2.01 0.23 -4.86 115.64 116.13 1j2m s THR 80 Ca 0.00 0.86 -0.13 0.00 0.31 0.00 0.00 61.69 62.73 1j2m s THR 80 Cb 0.00 -3.55 0.05 0.00 0.01 0.00 0.00 72.50 69.02 1j2m s THR 80 CO 0.00 0.14 0.85 -0.46 -0.69 0.00 0.00 174.62 174.46 1j2m n ASN 81 N 2.32 -0.34 -4.61 3.53 6.94 -1.26 -3.73 115.26 118.11 1j2m n ASN 81 Ca 0.05 0.50 -0.43 0.00 -0.02 0.00 0.00 54.58 54.68 1j2m n ASN 81 Cb 0.42 -1.37 -0.02 0.00 -2.36 0.00 0.00 39.78 36.45 1j2m n ASN 81 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1j2m s PRO 82 N -3.78 3.53 -0.22 -0.53 0.04 -1.26 -4.84 135.00 127.94 1j2m s PRO 82 Ca 0.67 1.27 -0.03 0.00 0.04 0.00 0.00 61.00 62.94 1j2m s PRO 82 Cb -0.27 -4.09 0.11 0.00 0.04 0.00 0.00 34.50 30.28 1j2m s PRO 82 CO 0.58 -1.62 0.27 0.95 0.04 0.00 0.00 177.00 177.22 1j2m s THR 83 N 5.93 -0.42 0.56 1.26 -4.23 -1.26 -5.00 115.64 112.48 1j2m s THR 83 Ca 0.70 -0.12 0.24 0.00 -1.18 0.00 0.00 61.69 61.34 1j2m s THR 83 Cb -0.19 -0.74 0.33 0.00 1.34 0.00 0.00 72.50 73.24 1j2m s THR 83 CO 0.32 -0.19 2.15 -0.33 -0.54 0.00 0.00 174.62 176.03 1j2m h GLU 84 N 8.27 0.00 0.09 3.99 5.08 -1.99 -2.31 114.58 127.71 1j2m h GLU 84 Ca -0.18 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.18 1j2m h GLU 84 Cb 1.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1j2m h GLU 84 CO 0.28 0.00 -0.04 -0.91 -1.00 0.00 0.00 179.01 177.34 1j2m h ASN 85 N 0.00 -0.10 -0.11 1.42 4.21 -1.97 0.63 115.58 119.66 1j2m h ASN 85 Ca 0.05 -0.04 -0.00 0.00 1.21 0.00 0.00 56.30 57.52 1j2m h ASN 85 Cb 0.24 0.03 -0.01 0.00 -1.12 0.00 0.00 38.32 37.46 1j2m h ASN 85 CO -0.00 -0.03 0.07 0.15 -1.29 0.00 0.00 177.43 176.33 1j2m h PHE 86 N -0.17 0.14 -0.12 1.19 3.57 -1.84 0.93 116.94 120.65 1j2m h PHE 86 Ca -0.01 -0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.48 1j2m h PHE 86 Cb 0.13 -0.05 -0.01 0.00 2.79 0.00 0.00 35.95 38.82 1j2m h PHE 86 CO -0.06 0.13 0.07 0.28 -2.23 0.00 0.00 178.31 176.50 1j2m h VAL 87 N 0.11 1.09 -0.05 1.41 2.07 -1.36 -2.60 116.25 116.93 1j2m h VAL 87 Ca 0.04 -0.26 -0.02 0.00 0.82 0.00 0.00 66.70 67.28 1j2m h VAL 87 Cb 0.03 1.05 -0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1j2m h VAL 87 CO -0.01 0.09 -0.03 1.56 0.02 0.00 0.00 177.57 179.20 1j2m h GLN 88 N 0.10 0.12 -0.88 1.57 4.20 0.45 -2.83 115.11 117.84 1j2m h GLN 88 Ca 0.04 -0.05 0.23 0.00 0.06 0.00 0.00 58.65 58.93 1j2m h GLN 88 Cb 0.08 -0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.81 1j2m h GLN 88 CO -0.01 0.52 0.61 0.93 -0.67 0.00 0.00 178.83 180.21 1j2m h GLU 89 N -0.29 0.18 0.21 1.46 5.08 0.92 0.92 114.58 123.05 1j2m h GLU 89 Ca 0.01 -0.01 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1j2m h GLU 89 Cb 0.49 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1j2m h GLU 89 CO 0.01 0.12 -0.10 -0.07 -1.00 0.00 0.00 179.01 177.97 1j2m h LEU 90 N 0.18 -0.23 -2.28 1.33 -0.00 -1.38 0.21 115.31 113.13 1j2m h LEU 90 Ca 0.44 0.01 -0.01 0.00 -0.00 0.00 0.00 57.88 58.32 1j2m h LEU 90 Cb 1.43 0.06 -0.00 0.00 -0.00 0.00 0.00 40.66 42.15 1j2m h LEU 90 CO -0.09 0.09 -0.04 -0.07 -0.00 0.00 0.00 178.44 178.33 1j2m h LEU 91 N -0.79 0.00 0.08 1.67 3.38 -1.21 -2.02 115.31 116.41 1j2m h LEU 91 Ca -0.03 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 57.66 1j2m h LEU 91 Cb 0.21 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1j2m h LEU 91 CO 0.05 0.04 -1.44 0.58 0.09 0.00 0.00 178.44 177.76 1j2m h VAL 92 N 0.00 1.23 -0.79 1.22 2.07 0.79 -3.30 116.25 117.47 1j2m h VAL 92 Ca -0.00 -2.91 0.02 0.00 0.82 0.00 0.00 66.70 64.63 1j2m h VAL 92 Cb 0.11 2.74 -0.04 0.00 -1.52 0.00 0.00 31.29 32.57 1j2m h VAL 92 CO 0.01 0.81 0.52 0.50 0.02 0.00 0.00 177.57 179.42 1j2m h LYS 93 N 0.05 0.98 -1.13 1.57 3.11 -0.19 -1.29 116.57 119.65 1j2m h LYS 93 Ca -0.20 -0.06 -0.51 0.00 -2.81 0.00 0.00 60.65 57.07 1j2m h LYS 93 Cb 1.97 -0.22 -0.24 0.00 -1.00 0.00 0.00 32.23 32.74 1j2m h LYS 93 CO 0.15 0.65 0.65 1.28 -2.81 0.00 0.00 179.45 179.37 1j2m n LEU 94 N -4.44 6.87 -0.02 5.20 4.77 -1.10 -4.43 117.00 123.85 1j2m n LEU 94 Ca 0.10 -3.70 0.14 0.00 -0.03 0.00 0.00 56.01 52.52 1j2m n LEU 94 Cb 0.08 -0.93 0.67 0.00 -2.33 0.00 0.00 43.42 40.91 1j2m n LEU 94 CO 0.35 1.24 0.95 -1.14 -1.33 0.00 0.00 177.39 177.46 1j2m n ARG 95 N -0.57 0.37 -0.10 3.23 0.63 -0.49 -1.14 116.66 118.59 1j2m n ARG 95 Ca 0.50 -0.05 -0.11 0.00 -0.92 0.00 0.00 57.85 57.27 1j2m n ARG 95 Cb 0.89 -1.50 -0.15 0.00 0.45 0.00 0.00 32.46 32.15 1j2m n ARG 95 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1j2m n GLY 96 N 1.34 -0.91 0.18 5.14 0.00 -1.26 -4.68 105.19 105.01 1j2m n GLY 96 Ca 0.12 -0.30 -0.29 0.00 0.00 0.00 0.00 46.02 45.56 1j2m n GLY 96 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1j2m n LEU 97 N -2.85 1.87 -4.46 0.99 7.99 -1.23 -4.87 117.00 114.45 1j2m n LEU 97 Ca -0.34 0.33 -0.43 0.00 -0.01 0.00 0.00 56.01 55.55 1j2m n LEU 97 Cb 1.13 -0.78 -0.09 0.00 -0.11 0.00 0.00 43.42 43.57 1j2m n LEU 97 CO 0.41 0.55 0.05 -2.28 -1.51 0.00 0.00 177.39 174.60 1j2m s HIS 98 N -2.49 3.20 0.00 -1.77 2.46 -0.29 -5.14 115.29 111.26 1j2m s HIS 98 Ca -0.37 -0.54 0.00 0.00 0.47 0.00 0.00 55.06 54.62 1j2m s HIS 98 Cb 0.14 -2.86 0.00 0.00 -0.13 0.00 0.00 32.58 29.73 1j2m s HIS 98 CO 0.47 -0.70 0.00 1.17 -2.47 0.00 0.00 174.74 173.21