#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2b95 h ALA 12 N 0.00 1.59 -0.24 3.04 0.00 -2.05 -1.31 119.26 120.29 2b95 h ALA 12 Ca 0.00 0.08 0.06 0.00 0.00 0.00 0.00 54.91 55.04 2b95 h ALA 12 Cb 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 17.79 17.64 2b95 h ALA 12 CO 0.00 -0.03 -0.17 1.49 0.00 0.00 0.00 179.25 180.54 2b95 h GLU 13 N 0.77 -0.16 -0.44 0.00 4.81 -2.06 0.27 114.58 117.77 2b95 h GLU 13 Ca 0.55 0.01 -0.05 0.00 -0.13 0.00 0.00 59.36 59.74 2b95 h GLU 13 Cb 0.82 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 30.21 2b95 h GLU 13 CO -0.37 -0.10 0.05 0.28 -0.73 0.00 0.00 179.01 178.14 2b95 h VAL 14 N -0.16 1.22 -0.35 0.32 2.07 -1.72 -2.82 116.25 114.80 2b95 h VAL 14 Ca 0.13 -0.83 -0.06 0.00 0.82 0.00 0.00 66.70 66.76 2b95 h VAL 14 Cb 0.36 0.83 -0.01 0.00 -1.52 0.00 0.00 31.29 30.95 2b95 h VAL 14 CO -0.34 0.30 -0.01 -0.33 0.02 0.00 0.00 177.57 177.21 2b95 h GLU 15 N 0.66 0.63 -0.77 1.57 5.08 -0.36 -0.70 114.58 120.68 2b95 h GLU 15 Ca 0.14 -0.21 0.07 0.00 -1.00 0.00 0.00 59.36 58.37 2b95 h GLU 15 Cb 0.34 -0.05 -0.05 0.00 0.50 0.00 0.00 28.75 29.48 2b95 h GLU 15 CO 0.01 0.75 0.51 1.49 -1.00 0.00 0.00 179.01 180.76 2b95 h GLU 16 N 0.44 0.77 0.00 2.33 4.81 -0.29 0.18 114.58 122.82 2b95 h GLU 16 Ca 0.10 -0.05 -0.16 0.00 -0.13 0.00 0.00 59.36 59.12 2b95 h GLU 16 Cb 0.47 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 2b95 h GLU 16 CO 0.02 0.51 -0.76 1.15 -0.73 0.00 0.00 179.01 179.20 2b95 h THR 17 N 0.80 1.26 -0.03 0.32 2.02 -1.30 -3.18 112.91 112.80 2b95 h THR 17 Ca 0.34 -2.79 -0.13 0.00 0.77 0.00 0.00 66.41 64.60 2b95 h THR 17 Cb 0.29 2.62 0.01 0.00 -1.74 0.00 0.00 68.15 69.33 2b95 h THR 17 CO -0.12 0.72 -0.49 -0.07 0.37 0.00 0.00 175.52 175.93 2b95 h LEU 18 N 0.00 0.48 -1.88 2.58 4.07 0.21 -2.30 115.31 118.48 2b95 h LEU 18 Ca -0.01 -0.72 -0.01 0.00 0.08 0.00 0.00 57.88 57.22 2b95 h LEU 18 Cb 1.58 -0.15 -0.00 0.00 1.08 0.00 0.00 40.66 43.17 2b95 h LEU 18 CO 0.10 1.14 -0.01 0.50 -1.08 0.00 0.00 178.44 179.08 2b95 h LYS 19 N -0.13 0.06 0.06 1.13 3.64 -0.81 0.99 116.57 121.50 2b95 h LYS 19 Ca -0.05 -0.01 -0.24 0.00 -1.27 0.00 0.00 60.65 59.08 2b95 h LYS 19 Cb 1.19 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.98 2b95 h LYS 19 CO 0.10 0.08 -1.12 -0.09 -2.27 0.00 0.00 179.45 176.15 2b95 h ARG 20 N 0.06 0.12 0.07 1.90 9.65 -1.55 -2.98 114.38 121.64 2b95 h ARG 20 Ca 0.01 -0.20 -0.00 0.00 -1.10 0.00 0.00 59.98 58.69 2b95 h ARG 20 Cb 0.07 0.08 0.00 0.00 -1.39 0.00 0.00 29.97 28.72 2b95 h ARG 20 CO 0.00 1.09 -0.03 -0.07 2.80 0.00 0.00 179.97 183.76 2b95 h LEU 21 N 0.03 -0.08 -1.87 3.80 4.07 -0.73 -3.05 115.31 117.49 2b95 h LEU 21 Ca -0.07 -0.55 0.00 0.00 0.08 0.00 0.00 57.88 57.34 2b95 h LEU 21 Cb 1.86 0.02 0.00 0.00 1.08 0.00 0.00 40.66 43.62 2b95 h LEU 21 CO 0.16 0.60 0.00 -0.61 -1.08 0.00 0.00 178.44 177.51 2b95 h GLN 22 N -0.84 0.00 0.00 1.13 5.75 -0.98 -0.28 115.11 119.89 2b95 h GLN 22 Ca -0.01 0.00 -0.03 0.00 -0.15 0.00 0.00 58.65 58.46 2b95 h GLN 22 Cb 0.62 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 29.17 2b95 h GLN 22 CO 0.02 0.00 -0.51 0.77 -2.65 0.00 0.00 178.83 176.45 2b95 h SER 23 N 0.00 0.00 -2.93 -0.69 0.02 -1.51 -3.46 113.55 104.98 2b95 h SER 23 Ca 0.00 0.00 -0.61 0.00 -0.84 0.00 0.00 61.79 60.34 2b95 h SER 23 Cb 0.10 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.58 2b95 h SER 23 CO 0.00 0.11 -0.55 0.00 -1.14 0.00 0.00 176.83 175.26 2b95 s GLN 24 N -3.20 3.12 0.24 3.45 -2.07 -0.12 -5.09 119.66 115.99 2b95 s GLN 24 Ca 0.03 -0.64 -0.30 0.00 -1.82 0.00 0.00 55.36 52.63 2b95 s GLN 24 Cb 0.07 -2.83 -0.09 0.00 -1.09 0.00 0.00 33.01 29.07 2b95 s GLN 24 CO 0.73 0.56 0.98 0.21 -1.32 0.00 0.00 175.29 176.45 2b95 s LYS 25 N -2.68 4.79 0.00 9.60 2.20 -1.26 -4.03 119.74 128.36 2b95 s LYS 25 Ca 0.32 1.57 0.00 0.00 -0.36 0.00 0.00 55.97 57.50 2b95 s LYS 25 Cb -0.12 -3.27 0.00 0.00 -1.51 0.00 0.00 37.83 32.94 2b95 s LYS 25 CO 0.25 0.42 0.00 0.41 -0.36 0.00 0.00 175.35 176.06 2b95 n GLY 26 N 1.49 3.39 3.68 5.54 0.00 -1.26 -5.08 105.19 112.95 2b95 n GLY 26 Ca -0.01 -1.03 -0.49 0.00 0.00 0.00 0.00 46.02 44.49 2b95 n GLY 26 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2b95 n VAL 27 N 0.00 0.41 0.06 1.61 0.31 -1.26 -3.13 118.33 116.33 2b95 n VAL 27 Ca 0.00 -0.07 -0.03 0.00 -0.01 0.00 0.00 64.34 64.23 2b95 n VAL 27 Cb 0.00 -1.71 -0.07 0.00 -0.91 0.00 0.00 33.84 31.15 2b95 n VAL 27 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 2b95 h GLN 28 N 8.15 0.00 0.00 5.55 4.20 -1.05 -3.48 115.11 128.49 2b95 h GLN 28 Ca -0.47 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.24 2b95 h GLN 28 Cb 1.27 0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.05 2b95 h GLN 28 CO 0.93 0.58 0.00 0.41 -0.67 0.00 0.00 178.83 180.08 2b95 n GLY 29 N 1.36 4.11 3.23 3.46 0.00 -0.96 -4.85 105.19 111.54 2b95 n GLY 29 Ca -0.05 -0.58 -0.33 0.00 0.00 0.00 0.00 46.02 45.07 2b95 n GLY 29 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2b95 s ILE 30 N -1.45 2.33 -0.05 -0.61 1.01 -1.26 -1.60 121.20 119.58 2b95 s ILE 30 Ca 0.00 -0.90 0.02 0.00 0.00 0.00 0.00 60.65 59.77 2b95 s ILE 30 Cb 0.00 -1.94 -0.03 0.00 0.01 0.00 0.00 42.46 40.50 2b95 s ILE 30 CO 0.00 0.54 -0.08 -0.63 0.00 0.00 0.00 174.94 174.77 2b95 s ILE 31 N 0.65 3.59 -0.23 2.92 1.01 -0.04 -2.93 121.20 126.17 2b95 s ILE 31 Ca -0.10 -0.60 0.01 0.00 0.00 0.00 0.00 60.65 59.96 2b95 s ILE 31 Cb -0.16 -2.48 0.06 0.00 0.01 0.00 0.00 42.46 39.88 2b95 s ILE 31 CO 0.02 0.54 -0.06 -0.69 0.00 0.00 0.00 174.94 174.76 2b95 s VAL 32 N -0.85 1.53 -0.06 2.92 1.01 1.00 -1.33 120.40 124.61 2b95 s VAL 32 Ca 0.14 -1.20 0.01 0.00 0.00 0.00 0.00 61.98 60.93 2b95 s VAL 32 Cb -0.11 -1.78 -0.03 0.00 0.00 0.00 0.00 36.38 34.46 2b95 s VAL 32 CO 0.03 -0.09 -0.08 -0.69 0.00 0.00 0.00 175.10 174.27 2b95 s VAL 33 N 1.40 3.59 0.31 2.92 1.01 -1.18 -0.08 120.40 128.37 2b95 s VAL 33 Ca -0.06 -0.52 -0.00 0.00 0.00 0.00 0.00 61.98 61.40 2b95 s VAL 33 Cb -0.19 -2.46 0.06 0.00 0.00 0.00 0.00 36.38 33.80 2b95 s VAL 33 CO -0.06 0.60 0.42 -0.46 0.00 0.00 0.00 175.10 175.60 2b95 n ASN 34 N 2.24 0.54 -0.30 3.32 0.23 -0.74 -0.09 115.26 120.45 2b95 n ASN 34 Ca -0.18 -1.46 -0.04 0.00 -0.53 0.00 0.00 54.58 52.37 2b95 n ASN 34 Cb 0.53 -0.28 0.07 0.00 -2.08 0.00 0.00 39.78 38.02 2b95 n ASN 34 CO 0.00 0.00 0.00 0.71 -0.93 0.00 0.00 177.26 177.04 2b95 h THR 35 N -0.51 1.24 0.00 5.53 1.35 -1.82 -1.67 112.91 117.03 2b95 h THR 35 Ca -0.14 -0.55 -0.01 0.00 -0.55 0.00 0.00 66.41 65.16 2b95 h THR 35 Cb 0.51 0.11 -0.00 0.00 -1.73 0.00 0.00 68.15 67.04 2b95 h THR 35 CO 0.15 0.25 -0.06 -0.33 -0.25 0.00 0.00 175.52 175.28 2b95 h GLU 36 N 1.13 0.00 0.00 4.72 5.08 -1.94 -3.46 114.58 120.12 2b95 h GLU 36 Ca 0.29 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.65 2b95 h GLU 36 Cb -0.01 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.24 2b95 h GLU 36 CO -0.05 0.06 0.00 0.41 -1.00 0.00 0.00 179.01 178.43 2b95 n GLY 37 N -1.07 0.75 3.74 -3.84 0.00 -0.63 -5.08 105.19 99.05 2b95 n GLY 37 Ca -0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.60 2b95 n GLY 37 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2b95 s ILE 38 N -2.00 4.91 -1.17 -0.61 1.01 -1.26 -4.74 121.20 117.35 2b95 s ILE 38 Ca 0.00 1.43 -0.23 0.00 0.00 0.00 0.00 60.65 61.85 2b95 s ILE 38 Cb 0.00 -4.03 -0.08 0.00 0.01 0.00 0.00 42.46 38.36 2b95 s ILE 38 CO 0.00 0.34 1.94 -2.16 0.00 0.00 0.00 174.94 175.05 2b95 s PRO 39 N 0.24 2.50 0.38 2.79 0.04 -1.26 -1.80 135.00 137.89 2b95 s PRO 39 Ca 0.36 -1.11 0.15 0.00 0.04 0.00 0.00 61.00 60.43 2b95 s PRO 39 Cb -0.19 -5.23 1.01 0.00 0.04 0.00 0.00 34.50 30.13 2b95 s PRO 39 CO 0.19 -3.95 1.79 -0.84 0.04 0.00 0.00 177.00 174.23 2b95 h ILE 40 N 6.24 0.59 -3.96 0.56 3.07 -0.84 -3.41 117.51 119.76 2b95 h ILE 40 Ca 0.21 -0.17 -0.24 0.00 1.55 0.00 0.00 64.86 66.21 2b95 h ILE 40 Cb 0.94 0.06 -0.22 0.00 -0.27 0.00 0.00 36.82 37.34 2b95 h ILE 40 CO 1.22 0.09 -0.72 -0.54 -1.05 0.00 0.00 178.15 177.15 2b95 s LYS 41 N -5.57 0.43 -0.17 0.16 -0.14 -0.92 -5.01 119.74 108.52 2b95 s LYS 41 Ca -0.09 -0.65 -0.29 0.00 -1.36 0.00 0.00 55.97 53.57 2b95 s LYS 41 Cb 0.25 -0.14 0.12 0.00 -1.68 0.00 0.00 37.83 36.38 2b95 s LYS 41 CO 0.80 0.01 0.96 0.45 -0.76 0.00 0.00 175.35 176.81 2b95 s SER 42 N -1.42 -0.42 0.00 2.83 0.15 -1.26 -0.00 113.70 113.58 2b95 s SER 42 Ca -0.11 0.53 0.00 0.00 0.70 0.00 0.00 55.95 57.06 2b95 s SER 42 Cb -0.09 0.43 0.00 0.00 -1.71 0.00 0.00 66.02 64.65 2b95 s SER 42 CO -0.00 -0.35 0.27 0.35 1.20 0.00 0.00 173.24 174.71 2b95 n THR 43 N 1.00 0.00 -2.05 6.45 -2.24 -1.15 -5.02 114.28 111.26 2b95 n THR 43 Ca -0.12 -0.36 0.00 0.00 -2.27 0.00 0.00 64.05 61.31 2b95 n THR 43 Cb 0.57 1.22 0.00 0.00 -2.10 0.00 0.00 70.33 70.03 2b95 n THR 43 CO 0.00 0.00 0.00 0.80 -0.57 0.00 0.00 175.07 175.30 2b95 n MET 44 N -0.17 1.00 -0.96 -0.78 1.56 -1.26 -4.91 117.12 111.60 2b95 n MET 44 Ca 0.00 0.00 -0.31 0.00 -0.27 0.00 0.00 57.70 57.12 2b95 n MET 44 Cb 0.06 0.00 0.14 0.00 2.15 0.00 0.00 33.22 35.56 2b95 n MET 44 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 2b95 s ASP 45 N -1.00 3.53 0.01 6.12 1.11 -1.26 -4.83 116.67 120.36 2b95 s ASP 45 Ca 0.00 1.96 -0.26 0.00 0.18 0.00 0.00 52.55 54.43 2b95 s ASP 45 Cb 0.00 -2.51 -0.16 0.00 1.07 0.00 0.00 42.92 41.33 2b95 s ASP 45 CO 0.00 -2.68 1.18 -1.13 1.18 0.00 0.00 175.17 173.72 2b95 h ASN 46 N -1.57 -0.59 0.73 0.27 -0.00 -1.99 -0.73 115.58 111.70 2b95 h ASN 46 Ca -0.45 -0.06 -0.05 0.00 -0.00 0.00 0.00 56.30 55.74 2b95 h ASN 46 Cb 1.26 0.15 -0.01 0.00 -0.00 0.00 0.00 38.32 39.72 2b95 h ASN 46 CO 0.47 -0.23 -0.24 1.55 -0.00 0.00 0.00 177.43 178.98 2b95 h PRO 47 N -1.01 0.00 0.05 6.67 0.13 -2.01 -2.84 132.00 133.00 2b95 h PRO 47 Ca -0.07 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.78 2b95 h PRO 47 Cb 0.62 0.00 0.02 0.00 0.13 0.00 0.00 31.00 31.77 2b95 h PRO 47 CO 0.12 0.24 -1.12 1.15 -0.23 0.00 0.00 178.00 178.16 2b95 h THR 48 N 0.00 1.30 -0.44 1.56 2.02 -1.93 -3.27 112.91 112.15 2b95 h THR 48 Ca -0.00 -2.38 -0.11 0.00 0.77 0.00 0.00 66.41 64.69 2b95 h THR 48 Cb 0.67 2.52 -0.02 0.00 -1.74 0.00 0.00 68.15 69.59 2b95 h THR 48 CO 0.03 0.73 -0.16 0.74 0.37 0.00 0.00 175.52 177.22 2b95 h THR 49 N 0.32 1.27 -0.64 3.16 2.02 -1.03 -2.95 112.91 115.06 2b95 h THR 49 Ca -0.15 -1.27 0.08 0.00 0.77 0.00 0.00 66.41 65.85 2b95 h THR 49 Cb 1.78 1.10 -0.07 0.00 -1.74 0.00 0.00 68.15 69.22 2b95 h THR 49 CO 0.21 0.43 0.29 0.74 0.37 0.00 0.00 175.52 177.57 2b95 h THR 50 N 0.74 0.84 0.26 3.16 2.02 -1.57 0.26 112.91 118.62 2b95 h THR 50 Ca 0.11 -0.18 -0.01 0.00 0.77 0.00 0.00 66.41 67.10 2b95 h THR 50 Cb 0.68 0.28 0.00 0.00 -1.74 0.00 0.00 68.15 67.37 2b95 h THR 50 CO 0.05 0.09 -0.12 -0.61 0.37 0.00 0.00 175.52 175.30 2b95 h GLN 51 N 0.51 -0.33 -0.00 6.66 -0.00 -1.58 -2.71 115.11 117.66 2b95 h GLN 51 Ca 0.31 0.02 -0.01 0.00 -0.00 0.00 0.00 58.65 58.98 2b95 h GLN 51 Cb 0.33 0.08 -0.00 0.00 0.00 0.00 0.00 27.48 27.88 2b95 h GLN 51 CO -0.26 -0.11 -0.02 1.88 0.00 0.00 0.00 178.83 180.31 2b95 h TYR 52 N -0.50 0.00 0.24 3.99 -1.99 -1.30 0.28 116.97 117.70 2b95 h TYR 52 Ca -0.04 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.68 2b95 h TYR 52 Cb 0.37 -0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.10 2b95 h TYR 52 CO -0.02 0.03 -0.11 0.00 -0.00 0.00 0.00 178.16 178.06 2b95 h ALA 53 N 1.97 -0.32 0.06 3.88 0.00 -0.18 -0.53 119.26 124.13 2b95 h ALA 53 Ca 0.00 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.71 2b95 h ALA 53 Cb 0.05 0.12 0.01 0.00 0.00 0.00 0.00 17.79 17.97 2b95 h ALA 53 CO 0.00 -0.67 -0.50 0.77 0.00 0.00 0.00 179.25 178.86 2b95 h SER 54 N -0.34 0.34 -0.05 0.00 0.02 -1.21 -2.31 113.55 109.99 2b95 h SER 54 Ca -0.03 -0.89 0.04 0.00 -0.84 0.00 0.00 61.79 60.06 2b95 h SER 54 Cb 0.26 -0.11 -0.06 0.00 0.14 0.00 0.00 62.40 62.64 2b95 h SER 54 CO 0.05 1.19 -0.41 0.25 -1.14 0.00 0.00 176.83 176.78 2b95 h LEU 55 N -0.47 -1.25 -0.36 5.07 7.12 -0.49 0.16 115.31 125.09 2b95 h LEU 55 Ca -0.08 0.16 -0.03 0.00 0.13 0.00 0.00 57.88 58.06 2b95 h LEU 55 Cb 1.32 0.50 -0.02 0.00 -0.53 0.00 0.00 40.66 41.93 2b95 h LEU 55 CO 0.09 -0.44 0.12 0.24 -0.13 0.00 0.00 178.44 178.33 2b95 h MET 56 N -0.53 0.55 -0.61 1.25 2.86 -1.23 0.16 114.93 117.38 2b95 h MET 56 Ca 0.06 -0.11 0.11 0.00 -2.06 0.00 0.00 59.70 57.70 2b95 h MET 56 Cb 0.63 -0.08 -0.09 0.00 0.06 0.00 0.00 31.60 32.13 2b95 h MET 56 CO -0.34 0.56 0.15 1.25 1.06 0.00 0.00 176.91 179.59 2b95 h HIS 57 N 0.42 0.24 0.01 -0.22 -0.00 -0.91 -0.88 115.15 113.80 2b95 h HIS 57 Ca 0.12 0.04 -0.19 0.00 -0.00 0.00 0.00 60.37 60.33 2b95 h HIS 57 Cb 0.24 -0.01 -0.02 0.00 -0.00 0.00 0.00 27.41 27.61 2b95 h HIS 57 CO 0.01 -0.01 -0.88 1.03 -0.00 0.00 0.00 177.93 178.07 2b95 h SER 58 N 0.29 0.10 -0.95 3.26 0.87 -0.53 -3.23 113.55 113.35 2b95 h SER 58 Ca 0.32 -0.09 0.15 0.00 -1.23 0.00 0.00 61.79 60.94 2b95 h SER 58 Cb 0.47 -0.03 -0.08 0.00 -0.44 0.00 0.00 62.40 62.32 2b95 h SER 58 CO -0.39 0.93 0.60 0.15 -0.53 0.00 0.00 176.83 177.59 2b95 h PHE 59 N 0.04 0.97 -0.11 2.24 3.57 0.74 0.38 116.94 124.76 2b95 h PHE 59 Ca -0.03 0.03 -0.15 0.00 3.53 0.00 0.00 57.97 61.36 2b95 h PHE 59 Cb 1.53 -0.30 0.01 0.00 2.79 0.00 0.00 35.95 39.97 2b95 h PHE 59 CO 0.01 0.34 -0.50 0.82 -2.23 0.00 0.00 178.31 176.75 2b95 h ILE 60 N 0.80 1.36 0.00 1.41 1.08 -1.46 -2.73 117.51 117.98 2b95 h ILE 60 Ca 0.49 -1.81 -0.02 0.00 -0.39 0.00 0.00 64.86 63.13 2b95 h ILE 60 Cb 0.69 2.15 -0.00 0.00 -3.07 0.00 0.00 36.82 36.59 2b95 h ILE 60 CO -0.26 0.55 -0.09 -0.07 -0.69 0.00 0.00 178.15 177.59 2b95 h LEU 61 N 0.15 0.00 0.06 1.44 4.07 -1.32 0.24 115.31 119.95 2b95 h LEU 61 Ca -0.03 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.93 2b95 h LEU 61 Cb 1.14 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.88 2b95 h LEU 61 CO 0.10 0.09 -0.03 0.50 -1.08 0.00 0.00 178.44 178.03 2b95 h LYS 62 N 0.00 -0.08 -0.44 1.13 1.63 -0.90 -2.77 116.57 115.14 2b95 h LYS 62 Ca -0.00 0.01 -0.10 0.00 -0.85 0.00 0.00 60.65 59.70 2b95 h LYS 62 Cb 0.23 0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.87 2b95 h LYS 62 CO 0.01 0.51 -0.12 0.00 -3.45 0.00 0.00 179.45 176.40 2b95 h ALA 63 N -0.17 0.61 -0.98 5.00 0.00 -1.30 -2.97 119.26 119.45 2b95 h ALA 63 Ca -0.01 -0.34 0.04 0.00 0.00 0.00 0.00 54.91 54.60 2b95 h ALA 63 Cb 0.63 -0.16 -0.06 0.00 0.00 0.00 0.00 17.79 18.20 2b95 h ALA 63 CO 0.01 0.51 0.64 -0.09 0.00 0.00 0.00 179.25 180.33 2b95 h ARG 64 N 0.70 1.21 0.00 0.00 2.43 -0.66 -0.06 114.38 118.00 2b95 h ARG 64 Ca 0.11 -0.07 -0.04 0.00 -0.81 0.00 0.00 59.98 59.17 2b95 h ARG 64 Cb 0.66 -0.27 -0.01 0.00 -0.42 0.00 0.00 29.97 29.93 2b95 h ARG 64 CO 0.05 0.80 -0.19 1.03 -1.51 0.00 0.00 179.97 180.14 2b95 h SER 65 N 1.24 0.00 0.54 -3.80 0.87 -1.37 -2.67 113.55 108.37 2b95 h SER 65 Ca 0.39 0.00 -0.29 0.00 -1.23 0.00 0.00 61.79 60.66 2b95 h SER 65 Cb -0.00 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 61.95 2b95 h SER 65 CO -0.12 0.19 -1.40 0.74 -0.53 0.00 0.00 176.83 175.70 2b95 h THR 66 N 0.00 1.30 -1.00 2.23 2.02 -1.02 -3.32 112.91 113.12 2b95 h THR 66 Ca -0.00 -2.92 0.19 0.00 0.77 0.00 0.00 66.41 64.44 2b95 h THR 66 Cb 0.40 2.83 -0.10 0.00 -1.74 0.00 0.00 68.15 69.54 2b95 h THR 66 CO 0.02 0.84 0.61 0.58 0.37 0.00 0.00 175.52 177.95 2b95 h VAL 67 N 0.07 0.72 -0.60 3.16 2.07 -0.70 0.21 116.25 121.18 2b95 h VAL 67 Ca -0.19 -0.26 0.13 0.00 0.82 0.00 0.00 66.70 67.20 2b95 h VAL 67 Cb 1.99 -0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 31.63 2b95 h VAL 67 CO 0.17 0.14 0.41 0.03 0.02 0.00 0.00 177.57 178.34 2b95 h ARG 68 N 0.75 0.21 0.00 1.57 3.08 -1.65 0.19 114.38 118.53 2b95 h ARG 68 Ca 0.56 -0.01 -0.11 0.00 0.07 0.00 0.00 59.98 60.49 2b95 h ARG 68 Cb 0.89 -0.05 -0.02 0.00 0.08 0.00 0.00 29.97 30.88 2b95 h ARG 68 CO -0.35 0.14 -0.54 -0.44 -1.07 0.00 0.00 179.97 177.71 2b95 h ASP 69 N 0.22 0.00 -0.13 7.04 3.32 -0.78 -3.28 116.42 122.81 2b95 h ASP 69 Ca 0.28 0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.29 2b95 h ASP 69 Cb 0.82 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.37 2b95 h ASP 69 CO -0.05 0.54 -0.10 0.40 -1.72 0.00 0.00 179.24 178.31 2b95 h ILE 70 N 0.00 1.34 -3.53 0.35 2.04 -0.43 -3.47 117.51 113.81 2b95 h ILE 70 Ca -0.01 -1.21 -0.06 0.00 1.00 0.00 0.00 64.86 64.59 2b95 h ILE 70 Cb 1.26 1.85 -0.13 0.00 -0.74 0.00 0.00 36.82 39.06 2b95 h ILE 70 CO 0.07 0.35 -0.16 -1.81 0.00 0.00 0.00 178.15 176.60 2b95 s ASP 71 N -6.01 -0.12 0.01 1.72 1.01 -0.95 -5.08 116.67 107.25 2b95 s ASP 71 Ca -0.14 -0.45 -0.23 0.00 0.71 0.00 0.00 52.55 52.44 2b95 s ASP 71 Cb 0.05 0.44 -0.17 0.00 1.01 0.00 0.00 42.92 44.25 2b95 s ASP 71 CO 0.74 -0.83 1.31 1.55 0.21 0.00 0.00 175.17 178.14 2b95 h PRO 72 N 2.47 0.19 -6.09 8.23 0.13 -1.88 -3.40 132.00 131.65 2b95 h PRO 72 Ca -0.34 -0.10 -0.69 0.00 -0.87 0.00 0.00 66.00 64.01 2b95 h PRO 72 Cb 1.24 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 32.09 2b95 h PRO 72 CO 0.49 0.63 -0.84 -0.65 -0.23 0.00 0.00 178.00 177.40 2b95 s GLN 73 N -4.27 2.59 -0.02 0.86 -0.21 -1.26 -5.02 119.66 112.33 2b95 s GLN 73 Ca -0.15 -0.83 -0.07 0.00 0.02 0.00 0.00 55.36 54.34 2b95 s GLN 73 Cb 0.03 -2.26 0.02 0.00 1.00 0.00 0.00 33.01 31.80 2b95 s GLN 73 CO 0.72 0.45 0.29 -1.71 -2.12 0.00 0.00 175.29 172.92 2b95 n ASN 74 N 2.79 -0.23 -3.31 5.90 2.85 -1.26 -5.15 115.26 116.85 2b95 n ASN 74 Ca -0.17 -1.01 0.03 0.00 -0.11 0.00 0.00 54.58 53.31 2b95 n ASN 74 Cb 0.52 0.34 -0.03 0.00 1.24 0.00 0.00 39.78 41.85 2b95 n ASN 74 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 2b95 s ASP 75 N -1.64 -0.56 0.32 1.20 2.15 -1.26 -5.15 116.67 111.74 2b95 s ASP 75 Ca 0.07 0.63 -0.29 0.00 0.43 0.00 0.00 52.55 53.39 2b95 s ASP 75 Cb -0.00 1.58 -0.10 0.00 -0.30 0.00 0.00 42.92 44.10 2b95 s ASP 75 CO -0.01 -0.11 1.35 -0.76 -0.17 0.00 0.00 175.17 175.47 2b95 s LEU 76 N 2.57 4.41 0.00 -1.34 2.01 -1.26 -4.91 118.68 120.16 2b95 s LEU 76 Ca -0.01 2.72 0.00 0.00 0.01 0.00 0.00 54.13 56.86 2b95 s LEU 76 Cb -0.07 -3.65 0.00 0.00 0.01 0.00 0.00 46.19 42.48 2b95 s LEU 76 CO -0.16 -0.60 0.79 1.07 1.01 0.00 0.00 176.35 178.46 2b95 n THR 77 N 1.01 0.00 -3.65 5.49 5.66 -1.26 -4.66 114.28 116.87 2b95 n THR 77 Ca 0.01 0.00 -0.02 0.00 -3.05 0.00 0.00 64.05 60.99 2b95 n THR 77 Cb 0.41 0.46 -0.07 0.00 -1.55 0.00 0.00 70.33 69.59 2b95 n THR 77 CO 0.00 0.00 0.00 0.12 -3.05 0.00 0.00 175.07 172.14 2b95 s PHE 78 N 0.00 -0.02 -0.29 1.09 2.19 -1.26 -4.83 117.98 114.86 2b95 s PHE 78 Ca 0.00 0.05 0.05 0.00 0.33 0.00 0.00 56.93 57.36 2b95 s PHE 78 Cb 0.00 0.49 0.19 0.00 -1.31 0.00 0.00 43.02 42.40 2b95 s PHE 78 CO 0.00 -0.01 0.57 -1.17 1.83 0.00 0.00 175.22 176.44 2b95 s LEU 79 N -0.08 -1.52 0.30 6.12 2.96 0.93 -4.93 118.68 122.45 2b95 s LEU 79 Ca 0.08 0.18 0.10 0.00 -0.22 0.00 0.00 54.13 54.28 2b95 s LEU 79 Cb -0.05 1.94 -0.06 0.00 0.50 0.00 0.00 46.19 48.53 2b95 s LEU 79 CO -0.16 -0.30 -0.15 -0.13 -1.32 0.00 0.00 176.35 174.29 2b95 s ARG 80 N 2.80 1.70 -0.36 1.98 0.52 -1.26 -1.38 118.95 122.94 2b95 s ARG 80 Ca 0.11 -1.82 0.03 0.00 -0.52 0.00 0.00 55.73 53.53 2b95 s ARG 80 Cb -0.11 -1.66 0.16 0.00 0.52 0.00 0.00 34.95 33.86 2b95 s ARG 80 CO -0.26 0.23 0.39 0.96 0.02 0.00 0.00 175.30 176.64 2b95 s ILE 81 N -2.61 -0.38 -0.34 1.52 -4.36 -1.26 -5.04 121.20 108.74 2b95 s ILE 81 Ca 0.30 -0.89 -0.28 0.00 -0.26 0.00 0.00 60.65 59.53 2b95 s ILE 81 Cb -0.01 -0.67 -0.04 0.00 1.25 0.00 0.00 42.46 42.98 2b95 s ILE 81 CO 0.15 -0.54 2.12 -0.60 0.24 0.00 0.00 174.94 176.31 2b95 s ARG 82 N 1.55 2.92 0.00 0.37 3.00 -1.26 -4.39 118.95 121.14 2b95 s ARG 82 Ca 0.16 1.63 0.00 0.00 -1.00 0.00 0.00 55.73 56.52 2b95 s ARG 82 Cb -0.15 -4.37 0.00 0.00 0.00 0.00 0.00 34.95 30.43 2b95 s ARG 82 CO -0.06 -2.34 0.00 0.43 0.00 0.00 0.00 175.30 173.32 2b95 n SER 83 N 12.32 0.77 0.05 -2.12 7.64 -1.25 -5.04 113.62 125.99 2b95 n SER 83 Ca 0.29 -0.99 0.00 0.00 1.01 0.00 0.00 58.87 59.18 2b95 n SER 83 Cb 0.48 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 63.62 2b95 n SER 83 CO 0.00 0.00 0.00 0.11 -3.01 0.00 0.00 175.04 172.14 2b95 h LYS 84 N 0.00 0.00 0.01 1.43 1.57 -2.04 -3.38 116.57 114.15 2b95 h LYS 84 Ca 0.00 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2b95 h LYS 84 Cb 0.00 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.31 2b95 h LYS 84 CO 0.00 0.32 -0.00 0.87 -0.57 0.00 0.00 179.45 180.07 2b95 h LYS 85 N 0.00 -0.01 -1.06 3.15 1.79 -1.98 -3.50 116.57 114.96 2b95 h LYS 85 Ca -0.13 0.00 0.36 0.00 -2.18 0.00 0.00 60.65 58.70 2b95 h LYS 85 Cb 1.55 0.00 -0.17 0.00 -1.58 0.00 0.00 32.23 32.03 2b95 h LYS 85 CO 0.05 0.80 0.98 0.54 -1.08 0.00 0.00 179.45 180.74 2b95 s ASN 86 N -6.07 -0.01 -0.25 0.86 4.22 -1.26 -4.76 114.94 107.66 2b95 s ASN 86 Ca -0.16 -0.01 -0.17 0.00 -2.14 0.00 0.00 52.86 50.39 2b95 s ASN 86 Cb -0.02 0.02 -0.03 0.00 1.28 0.00 0.00 41.25 42.49 2b95 s ASN 86 CO 0.57 -0.03 0.45 -1.83 -2.04 0.00 0.00 177.10 174.22 2b95 s GLU 87 N -2.05 4.07 -0.43 3.55 4.04 -0.83 -3.77 118.70 123.28 2b95 s GLU 87 Ca 0.13 0.22 -0.05 0.00 0.04 0.00 0.00 54.97 55.31 2b95 s GLU 87 Cb 0.04 -3.63 0.11 0.00 0.02 0.00 0.00 34.13 30.66 2b95 s GLU 87 CO -0.05 -0.27 0.25 0.42 -1.84 0.00 0.00 175.26 173.77 2b95 s ILE 88 N 2.05 3.66 0.07 1.83 1.09 -1.26 -2.71 121.20 125.94 2b95 s ILE 88 Ca 0.19 -1.90 -0.31 0.00 -1.10 0.00 0.00 60.65 57.53 2b95 s ILE 88 Cb -0.16 -3.44 -0.06 0.00 -1.06 0.00 0.00 42.46 37.74 2b95 s ILE 88 CO 0.09 -0.69 1.24 -0.04 -0.10 0.00 0.00 174.94 175.45 2b95 s MET 89 N 1.24 4.40 -0.07 2.79 -1.94 0.76 -4.21 119.30 122.27 2b95 s MET 89 Ca 0.07 1.84 -0.04 0.00 -1.71 0.00 0.00 55.69 55.85 2b95 s MET 89 Cb -0.24 -3.33 0.04 0.00 2.01 0.00 0.00 34.83 33.31 2b95 s MET 89 CO -0.02 -0.30 0.16 0.08 -0.01 0.00 0.00 175.02 174.92 2b95 s VAL 90 N 1.09 -0.04 0.10 -6.03 1.01 -0.48 -1.17 120.40 114.88 2b95 s VAL 90 Ca 0.60 0.14 -0.19 0.00 0.00 0.00 0.00 61.98 62.53 2b95 s VAL 90 Cb -0.31 -0.26 0.04 0.00 0.00 0.00 0.00 36.38 35.86 2b95 s VAL 90 CO 0.29 0.06 0.46 0.00 0.00 0.00 0.00 175.10 175.92 2b95 s ALA 91 N 0.99 -1.15 0.10 5.51 0.00 -1.24 -0.05 121.76 125.93 2b95 s ALA 91 Ca -0.07 0.26 -0.31 0.00 0.00 0.00 0.00 51.96 51.83 2b95 s ALA 91 Cb -0.09 0.59 -0.08 0.00 0.00 0.00 0.00 23.12 23.54 2b95 s ALA 91 CO -0.05 -0.60 1.36 -1.25 0.00 0.00 0.00 175.76 175.22 2b95 s PRO 92 N -3.24 4.33 0.00 0.00 0.04 -1.26 -3.52 135.00 131.35 2b95 s PRO 92 Ca -0.01 2.03 0.00 0.00 0.04 0.00 0.00 61.00 63.06 2b95 s PRO 92 Cb 0.00 -3.27 0.00 0.00 0.04 0.00 0.00 34.50 31.27 2b95 s PRO 92 CO -0.08 -0.42 0.00 -3.47 0.04 0.00 0.00 177.00 173.07 2b95 n ASP 93 N 3.99 1.09 -0.09 6.66 -0.08 -0.47 -4.92 116.55 122.73 2b95 n ASP 93 Ca 0.11 -0.87 -0.07 0.00 -1.51 0.00 0.00 54.79 52.45 2b95 n ASP 93 Cb 0.43 0.00 -0.00 0.00 2.34 0.00 0.00 41.12 43.88 2b95 n ASP 93 CO 0.00 0.00 0.00 0.11 0.12 0.00 0.00 177.20 177.43 2b95 h LYS 94 N 0.00 -0.18 0.00 -0.67 1.57 -2.02 -3.37 116.57 111.90 2b95 h LYS 94 Ca 0.00 0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.79 2b95 h LYS 94 Cb 0.00 0.04 0.00 0.00 0.08 0.00 0.00 32.23 32.35 2b95 h LYS 94 CO 0.00 -0.12 -0.15 -0.40 -0.57 0.00 0.00 179.45 178.21 2b95 n ASP 95 N -5.38 0.00 -3.86 0.86 5.75 -1.26 -5.13 116.55 107.53 2b95 n ASP 95 Ca 0.01 -1.30 -0.13 0.00 -0.01 0.00 0.00 54.79 53.36 2b95 n ASP 95 Cb 0.29 -0.06 -0.08 0.00 -1.03 0.00 0.00 41.12 40.24 2b95 n ASP 95 CO 0.00 0.00 0.00 -0.72 -0.11 0.00 0.00 177.20 176.37 2b95 s TYR 96 N 0.00 1.03 -0.29 2.11 1.13 -1.26 -2.41 117.35 117.66 2b95 s TYR 96 Ca 0.00 -1.25 0.01 0.00 -1.41 0.00 0.00 57.07 54.43 2b95 s TYR 96 Cb 0.00 -0.31 0.07 0.00 -1.10 0.00 0.00 41.96 40.61 2b95 s TYR 96 CO 0.00 -0.85 -0.03 -0.06 -2.51 0.00 0.00 175.55 172.10 2b95 s PHE 97 N -3.83 3.37 0.16 -3.49 0.08 0.87 -1.36 117.98 113.78 2b95 s PHE 97 Ca 0.34 -2.31 -0.30 0.00 0.12 0.00 0.00 56.93 54.77 2b95 s PHE 97 Cb 0.03 -2.23 -0.07 0.00 -0.57 0.00 0.00 43.02 40.18 2b95 s PHE 97 CO 0.15 -0.88 1.17 -1.17 -0.10 0.00 0.00 175.22 174.39 2b95 s LEU 98 N 1.11 4.44 -0.27 -0.37 0.20 -1.23 -3.08 118.68 119.48 2b95 s LEU 98 Ca -0.04 2.14 -0.00 0.00 0.69 0.00 0.00 54.13 56.93 2b95 s LEU 98 Cb -0.20 -3.60 0.08 0.00 -0.43 0.00 0.00 46.19 42.04 2b95 s LEU 98 CO -0.04 -0.35 0.03 -0.63 -0.29 0.00 0.00 176.35 175.07 2b95 s ILE 99 N 0.13 1.21 -0.32 6.68 -1.09 -0.44 -3.59 121.20 123.78 2b95 s ILE 99 Ca 0.53 -1.32 -0.08 0.00 -2.23 0.00 0.00 60.65 57.54 2b95 s ILE 99 Cb -0.31 -1.73 0.01 0.00 -1.58 0.00 0.00 42.46 38.85 2b95 s ILE 99 CO 0.34 -0.40 0.13 -0.69 -1.23 0.00 0.00 174.94 173.10 2b95 s VAL 100 N 1.49 4.25 -0.10 2.92 1.01 -0.32 -0.86 120.40 128.80 2b95 s VAL 100 Ca 0.03 -0.72 -0.00 0.00 0.00 0.00 0.00 61.98 61.28 2b95 s VAL 100 Cb -0.18 -3.26 -0.03 0.00 0.00 0.00 0.00 36.38 32.92 2b95 s VAL 100 CO -0.14 -0.04 -0.08 -0.63 0.00 0.00 0.00 175.10 174.21 2b95 s ILE 101 N 1.53 3.53 0.08 2.22 1.01 -0.63 -0.17 121.20 128.77 2b95 s ILE 101 Ca 0.02 -0.52 -0.27 0.00 0.00 0.00 0.00 60.65 59.88 2b95 s ILE 101 Cb -0.18 -2.47 0.08 0.00 0.01 0.00 0.00 42.46 39.91 2b95 s ILE 101 CO 0.04 0.56 1.04 0.00 0.00 0.00 0.00 174.94 176.59 2b95 s GLN 102 N -0.28 0.92 0.94 2.79 -2.07 -1.10 -0.39 119.66 120.47 2b95 s GLN 102 Ca 0.03 -0.49 -0.13 0.00 -1.82 0.00 0.00 55.36 52.95 2b95 s GLN 102 Cb -0.13 0.33 0.02 0.00 -1.09 0.00 0.00 33.01 32.14 2b95 s GLN 102 CO 0.03 -0.42 0.34 0.27 -1.32 0.00 0.00 175.29 174.18 2b95 n ASN 103 N -0.44 -2.29 -4.77 12.60 0.23 -1.18 -1.97 115.26 117.44 2b95 n ASN 103 Ca -0.07 0.33 -0.35 0.00 -0.53 0.00 0.00 54.58 53.97 2b95 n ASN 103 Cb 0.61 -1.18 0.00 0.00 -2.08 0.00 0.00 39.78 37.13 2b95 n ASN 103 CO 0.00 0.00 0.00 -2.16 -0.93 0.00 0.00 177.26 174.17 2b95 s PRO 104 N -3.48 3.36 -0.19 -0.53 0.04 -1.26 -4.43 135.00 128.51 2b95 s PRO 104 Ca 0.56 1.61 0.09 0.00 0.04 0.00 0.00 61.00 63.30 2b95 s PRO 104 Cb -0.22 -2.01 -0.17 0.00 0.04 0.00 0.00 34.50 32.14 2b95 s PRO 104 CO 0.68 -0.84 -0.06 0.25 0.04 0.00 0.00 177.00 177.07 2b95 n THR 105 N -1.29 1.18 0.00 1.26 -2.24 -1.26 -5.03 114.28 106.89 2b95 n THR 105 Ca 0.12 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.30 2b95 n THR 105 Cb 0.51 -0.89 0.00 0.00 -2.10 0.00 0.00 70.33 67.85 2b95 n THR 105 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71