#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2nzd s HIS 39 N 0.00 3.66 -0.07 0.54 2.46 -1.26 -5.08 115.29 115.54 2nzd s HIS 39 Ca 0.00 0.97 -0.00 0.00 0.47 0.00 0.00 55.06 56.50 2nzd s HIS 39 Cb 0.00 -2.39 0.02 0.00 -0.13 0.00 0.00 32.58 30.09 2nzd s HIS 39 CO 0.00 0.48 -0.04 1.03 -2.47 0.00 0.00 174.74 173.74 2nzd s ARG 40 N -0.51 0.94 0.31 2.88 0.52 -1.26 -5.13 118.95 116.70 2nzd s ARG 40 Ca 0.24 -0.06 -0.28 0.00 -0.52 0.00 0.00 55.73 55.11 2nzd s ARG 40 Cb -0.16 -1.09 -0.09 0.00 0.52 0.00 0.00 34.95 34.12 2nzd s ARG 40 CO 0.12 -0.21 1.05 0.71 0.02 0.00 0.00 175.30 176.99 2nzd s TYR 41 N 1.52 3.56 0.41 -0.53 1.51 -1.26 -5.03 117.35 117.54 2nzd s TYR 41 Ca -0.01 1.73 -0.24 0.00 -1.01 0.00 0.00 57.07 57.54 2nzd s TYR 41 Cb -0.13 -3.17 -0.08 0.00 -0.11 0.00 0.00 41.96 38.47 2nzd s TYR 41 CO -0.04 -0.36 1.10 1.03 -1.11 0.00 0.00 175.55 176.18 2nzd s ARG 42 N -1.75 4.04 -0.21 -0.62 0.52 -1.26 -4.91 118.95 114.76 2nzd s ARG 42 Ca 0.48 1.64 -0.37 0.00 -0.52 0.00 0.00 55.73 56.96 2nzd s ARG 42 Cb -0.27 -2.53 -0.13 0.00 0.52 0.00 0.00 34.95 32.53 2nzd s ARG 42 CO 0.35 -0.28 1.86 -0.35 0.02 0.00 0.00 175.30 176.90 2nzd n PRO 43 N -0.15 1.59 0.00 3.54 -0.04 -1.26 -1.33 135.00 137.36 2nzd n PRO 43 Ca 0.05 0.57 0.00 0.00 -0.04 0.00 0.00 63.50 64.09 2nzd n PRO 43 Cb 0.49 -2.39 0.00 0.00 -0.04 0.00 0.00 33.50 31.56 2nzd n PRO 43 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2nzd n GLY 44 N 4.58 1.67 0.07 0.55 0.00 -1.26 -4.98 105.19 105.82 2nzd n GLY 44 Ca 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.17 2nzd n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 2nzd h THR 45 N 0.00 1.47 -0.67 2.61 2.02 -1.56 -2.50 112.91 114.28 2nzd h THR 45 Ca 0.00 -1.99 -0.00 0.00 0.77 0.00 0.00 66.41 65.19 2nzd h THR 45 Cb 0.00 2.72 -0.03 0.00 -1.74 0.00 0.00 68.15 69.10 2nzd h THR 45 CO 0.00 0.48 0.40 0.58 0.37 0.00 0.00 175.52 177.35 2nzd h VAL 46 N -0.94 1.19 -0.49 3.16 2.07 -1.93 -2.15 116.25 117.15 2nzd h VAL 46 Ca -0.00 -0.41 0.03 0.00 0.82 0.00 0.00 66.70 67.14 2nzd h VAL 46 Cb 0.80 0.24 -0.04 0.00 -1.52 0.00 0.00 31.29 30.77 2nzd h VAL 46 CO 0.00 0.19 0.27 0.00 0.02 0.00 0.00 177.57 178.06 2nzd h ALA 47 N 1.53 0.63 -0.14 1.67 0.00 -1.91 0.17 119.26 121.21 2nzd h ALA 47 Ca 0.24 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 55.07 2nzd h ALA 47 Cb -0.04 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2nzd h ALA 47 CO -0.05 -0.05 -0.28 -0.07 0.00 0.00 0.00 179.25 178.81 2nzd h LEU 48 N 0.54 0.26 -1.17 0.00 3.38 -1.05 -0.25 115.31 117.02 2nzd h LEU 48 Ca 0.21 -0.08 -0.05 0.00 0.09 0.00 0.00 57.88 58.04 2nzd h LEU 48 Cb 0.07 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 2nzd h LEU 48 CO -0.12 0.54 -0.00 -0.09 0.09 0.00 0.00 178.44 178.86 2nzd h ARG 49 N 0.24 0.57 -0.03 1.13 2.43 -0.64 -2.17 114.38 115.90 2nzd h ARG 49 Ca 0.04 -0.13 -0.24 0.00 -0.81 0.00 0.00 59.98 58.83 2nzd h ARG 49 Cb 0.62 -0.08 0.02 0.00 -0.42 0.00 0.00 29.97 30.11 2nzd h ARG 49 CO 0.04 0.60 -0.93 0.93 -1.51 0.00 0.00 179.97 179.10 2nzd h GLU 50 N 0.54 0.69 -0.32 0.20 5.08 0.07 -1.70 114.58 119.14 2nzd h GLU 50 Ca 0.11 -0.70 0.07 0.00 -1.00 0.00 0.00 59.36 57.84 2nzd h GLU 50 Cb 0.36 0.19 -0.07 0.00 0.50 0.00 0.00 28.75 29.72 2nzd h GLU 50 CO 0.01 1.29 -0.15 0.82 -1.00 0.00 0.00 179.01 179.98 2nzd h ILE 51 N 0.37 0.53 -0.64 3.13 2.04 -0.92 0.25 117.51 122.28 2nzd h ILE 51 Ca -0.11 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.70 2nzd h ILE 51 Cb 1.59 0.53 -0.03 0.00 -0.74 0.00 0.00 36.82 38.17 2nzd h ILE 51 CO 0.19 0.00 0.20 0.03 0.00 0.00 0.00 178.15 178.57 2nzd h ARG 52 N -0.10 0.97 0.02 2.37 3.08 -1.42 -0.56 114.38 118.75 2nzd h ARG 52 Ca 0.17 -0.19 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 2nzd h ARG 52 Cb 0.35 -0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.25 2nzd h ARG 52 CO -0.39 0.83 -0.01 -0.09 -1.07 0.00 0.00 179.97 179.24 2nzd h ARG 53 N 0.94 -0.03 0.00 0.04 2.43 -0.36 -2.97 114.38 114.43 2nzd h ARG 53 Ca 0.21 0.00 -0.08 0.00 -0.81 0.00 0.00 59.98 59.30 2nzd h ARG 53 Cb 0.26 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.80 2nzd h ARG 53 CO -0.01 0.35 -0.38 1.88 -1.51 0.00 0.00 179.97 180.29 2nzd h TYR 54 N -0.41 0.00 0.00 2.20 -1.99 -0.42 -2.96 116.97 113.38 2nzd h TYR 54 Ca -0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 2nzd h TYR 54 Cb 0.39 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.12 2nzd h TYR 54 CO 0.06 0.38 0.00 1.04 -0.00 0.00 0.00 178.16 179.64 2nzd n GLN 55 N -3.68 0.15 -0.01 4.88 6.02 -0.23 -3.06 117.38 121.45 2nzd n GLN 55 Ca -0.01 0.19 -0.03 0.00 -0.01 0.00 0.00 57.00 57.14 2nzd n GLN 55 Cb 0.48 -1.70 -0.12 0.00 1.02 0.00 0.00 30.24 29.93 2nzd n GLN 55 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.06 177.22 2nzd n LYS 56 N -1.96 0.64 -3.47 -1.09 4.81 -1.13 -4.97 118.16 111.00 2nzd n LYS 56 Ca 0.05 0.16 -0.19 0.00 -0.87 0.00 0.00 58.31 57.46 2nzd n LYS 56 Cb 0.35 -1.73 -0.01 0.00 0.02 0.00 0.00 35.03 33.66 2nzd n LYS 56 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 2nzd s SER 57 N -5.69 5.69 0.00 3.14 1.04 -1.17 -5.05 113.70 111.66 2nzd s SER 57 Ca -0.05 -0.34 0.00 0.00 0.48 0.00 0.00 55.95 56.04 2nzd s SER 57 Cb 0.08 -1.02 0.00 0.00 0.10 0.00 0.00 66.02 65.19 2nzd s SER 57 CO 0.83 -0.49 0.49 0.35 0.98 0.00 0.00 173.24 175.39 2nzd n THR 58 N -1.61 0.07 -2.18 2.02 -2.24 -1.26 -4.97 114.28 104.10 2nzd n THR 58 Ca 0.01 -0.48 -0.36 0.00 -2.27 0.00 0.00 64.05 60.95 2nzd n THR 58 Cb 0.59 1.06 0.01 0.00 -2.10 0.00 0.00 70.33 69.89 2nzd n THR 58 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2nzd s GLU 59 N -0.07 3.42 0.39 -0.78 4.04 -1.26 -4.99 118.70 119.45 2nzd s GLU 59 Ca 0.00 1.75 -0.27 0.00 0.04 0.00 0.00 54.97 56.49 2nzd s GLU 59 Cb 0.00 -2.16 -0.10 0.00 0.02 0.00 0.00 34.13 31.89 2nzd s GLU 59 CO 0.00 -0.83 1.44 -0.51 -1.84 0.00 0.00 175.26 173.52 2nzd s LEU 60 N -3.54 4.29 -0.02 1.83 1.43 -1.26 -4.96 118.68 116.46 2nzd s LEU 60 Ca 0.70 2.95 0.18 0.00 -1.03 0.00 0.00 54.13 56.93 2nzd s LEU 60 Cb -0.28 -3.73 -0.25 0.00 0.03 0.00 0.00 46.19 41.96 2nzd s LEU 60 CO 0.32 -0.88 0.54 0.18 0.23 0.00 0.00 176.35 176.75 2nzd n LEU 61 N 0.36 0.32 -4.87 1.79 4.77 -1.26 -4.91 117.00 113.21 2nzd n LEU 61 Ca 0.02 -0.19 -0.36 0.00 -0.03 0.00 0.00 56.01 55.44 2nzd n LEU 61 Cb 0.40 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.44 2nzd n LEU 61 CO 0.62 0.08 -0.04 -0.63 -1.33 0.00 0.00 177.39 176.08 2nzd s ILE 62 N -3.06 5.28 0.30 -0.08 1.01 -1.26 -5.08 121.20 118.32 2nzd s ILE 62 Ca -0.02 0.37 -0.29 0.00 0.00 0.00 0.00 60.65 60.71 2nzd s ILE 62 Cb 0.13 -3.56 -0.10 0.00 0.01 0.00 0.00 42.46 38.94 2nzd s ILE 62 CO 0.76 0.49 1.37 -0.13 0.00 0.00 0.00 174.94 177.43 2nzd s ARG 63 N -1.38 4.31 0.07 2.79 1.81 -1.26 -4.96 118.95 120.33 2nzd s ARG 63 Ca 0.23 2.27 -0.33 0.00 -1.72 0.00 0.00 55.73 56.18 2nzd s ARG 63 Cb -0.14 -3.08 -0.19 0.00 -0.45 0.00 0.00 34.95 31.09 2nzd s ARG 63 CO 0.12 -0.30 1.62 0.87 -0.68 0.00 0.00 175.30 176.93 2nzd h LYS 64 N 4.03 -0.88 0.06 3.54 1.57 -1.97 -2.77 116.57 120.14 2nzd h LYS 64 Ca -0.48 0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.38 2nzd h LYS 64 Cb 1.22 0.20 -0.04 0.00 0.08 0.00 0.00 32.23 33.70 2nzd h LYS 64 CO 0.70 -0.59 -0.23 1.25 -0.57 0.00 0.00 179.45 180.02 2nzd h LEU 65 N -0.92 -0.65 -0.90 2.94 5.85 -1.99 -1.03 115.31 118.61 2nzd h LEU 65 Ca -0.09 0.08 0.15 0.00 0.84 0.00 0.00 57.88 58.86 2nzd h LEU 65 Cb 0.71 0.26 -0.09 0.00 0.37 0.00 0.00 40.66 41.90 2nzd h LEU 65 CO 0.15 -0.30 0.50 -0.65 -0.34 0.00 0.00 178.44 177.79 2nzd h PRO 66 N -0.39 0.70 -0.43 5.25 0.11 -1.98 -0.88 132.00 134.38 2nzd h PRO 66 Ca 0.04 -0.04 -0.08 0.00 0.11 0.00 0.00 66.00 66.03 2nzd h PRO 66 Cb 0.44 -0.16 -0.02 0.00 0.11 0.00 0.00 31.00 31.37 2nzd h PRO 66 CO -0.17 0.46 -0.06 0.35 -0.21 0.00 0.00 178.00 178.38 2nzd h PHE 67 N 0.72 0.80 -0.50 0.65 3.57 -1.08 -2.21 116.94 118.90 2nzd h PHE 67 Ca 0.48 -0.13 -0.13 0.00 3.53 0.00 0.00 57.97 61.73 2nzd h PHE 67 Cb 0.65 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 39.16 2nzd h PHE 67 CO -0.06 0.78 -0.20 0.37 -2.23 0.00 0.00 178.31 176.97 2nzd h GLN 68 N 0.68 1.01 -0.65 1.11 4.15 -0.21 -2.18 115.11 119.03 2nzd h GLN 68 Ca 0.13 -0.42 -0.09 0.00 0.77 0.00 0.00 58.65 59.04 2nzd h GLN 68 Cb 0.51 -0.04 -0.02 0.00 0.21 0.00 0.00 27.48 28.13 2nzd h GLN 68 CO 0.03 1.11 0.07 0.00 -1.93 0.00 0.00 178.83 178.10 2nzd h ARG 69 N 0.87 1.11 -0.78 1.69 3.08 -1.02 -1.29 114.38 118.04 2nzd h ARG 69 Ca 0.12 -0.32 -0.04 0.00 0.07 0.00 0.00 59.98 59.81 2nzd h ARG 69 Cb 0.78 -0.12 -0.03 0.00 0.08 0.00 0.00 29.97 30.68 2nzd h ARG 69 CO 0.06 1.03 0.32 1.25 -1.07 0.00 0.00 179.97 181.57 2nzd h LEU 70 N 1.02 1.06 -0.50 3.04 5.85 -1.33 0.17 115.31 124.63 2nzd h LEU 70 Ca 0.19 -0.16 -0.05 0.00 0.84 0.00 0.00 57.88 58.71 2nzd h LEU 70 Cb 0.49 -0.27 -0.02 0.00 0.37 0.00 0.00 40.66 41.23 2nzd h LEU 70 CO 0.02 0.93 0.11 0.58 -0.34 0.00 0.00 178.44 179.75 2nzd h VAL 71 N 1.13 1.24 -0.37 1.05 2.07 -0.97 -1.77 116.25 118.63 2nzd h VAL 71 Ca 0.26 -0.86 -0.11 0.00 0.82 0.00 0.00 66.70 66.81 2nzd h VAL 71 Cb 0.20 0.85 -0.01 0.00 -1.52 0.00 0.00 31.29 30.81 2nzd h VAL 71 CO -0.02 0.31 -0.20 0.03 0.02 0.00 0.00 177.57 177.71 2nzd h ARG 72 N 0.69 0.79 -0.09 1.57 3.08 -0.89 0.37 114.38 119.89 2nzd h ARG 72 Ca 0.15 -0.35 0.03 0.00 0.07 0.00 0.00 59.98 59.88 2nzd h ARG 72 Cb 0.34 -0.02 -0.03 0.00 0.08 0.00 0.00 29.97 30.35 2nzd h ARG 72 CO 0.00 0.98 -0.08 1.49 -1.07 0.00 0.00 179.97 181.29 2nzd h GLU 73 N 0.58 -0.10 -0.10 0.04 4.81 -0.57 0.91 114.58 120.16 2nzd h GLU 73 Ca 0.08 0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.31 2nzd h GLU 73 Cb 0.75 0.02 -0.00 0.00 0.63 0.00 0.00 28.75 30.15 2nzd h GLU 73 CO 0.06 -0.06 0.05 0.82 -0.73 0.00 0.00 179.01 179.14 2nzd h ILE 74 N -0.10 1.12 -0.40 2.32 2.04 -1.20 -2.69 117.51 118.60 2nzd h ILE 74 Ca 0.06 -0.34 0.02 0.00 1.00 0.00 0.00 64.86 65.60 2nzd h ILE 74 Cb 0.19 1.16 -0.03 0.00 -0.74 0.00 0.00 36.82 37.40 2nzd h ILE 74 CO -0.15 0.10 0.22 0.00 0.00 0.00 0.00 178.15 178.33 2nzd h ALA 75 N 0.92 0.50 -0.88 1.87 0.00 -0.80 -2.35 119.26 118.51 2nzd h ALA 75 Ca 0.03 -0.00 0.19 0.00 0.00 0.00 0.00 54.91 55.13 2nzd h ALA 75 Cb 0.12 -0.10 -0.11 0.00 0.00 0.00 0.00 17.79 17.70 2nzd h ALA 75 CO -0.00 -0.12 0.42 0.37 0.00 0.00 0.00 179.25 179.92 2nzd h GLN 76 N 0.45 0.49 0.00 0.00 4.15 -0.71 0.30 115.11 119.79 2nzd h GLN 76 Ca 0.16 -0.03 0.00 0.00 0.77 0.00 0.00 58.65 59.55 2nzd h GLN 76 Cb 0.03 -0.11 0.00 0.00 0.21 0.00 0.00 27.48 27.61 2nzd h GLN 76 CO -0.09 0.32 0.00 -0.44 -1.93 0.00 0.00 178.83 176.70 2nzd h ASP 77 N 0.50 0.00 0.18 -0.69 3.32 -1.08 -2.59 116.42 116.06 2nzd h ASP 77 Ca 0.52 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 57.22 2nzd h ASP 77 Cb 0.90 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 40.41 2nzd h ASP 77 CO -0.46 0.00 -2.05 0.49 -1.72 0.00 0.00 179.24 175.51 2nzd n PHE 78 N -2.38 0.87 -3.65 4.55 3.01 0.90 -4.98 117.46 115.78 2nzd n PHE 78 Ca 0.00 0.22 -0.02 0.00 1.01 0.00 0.00 57.45 58.66 2nzd n PHE 78 Cb 0.16 -1.13 -0.05 0.00 -0.01 0.00 0.00 39.48 38.46 2nzd n PHE 78 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 2nzd s LYS 79 N -2.56 0.55 0.70 -1.08 2.36 -0.36 -5.14 119.74 114.23 2nzd s LYS 79 Ca -0.19 1.39 -0.12 0.00 -2.55 0.00 0.00 55.97 54.50 2nzd s LYS 79 Cb 0.07 0.77 0.02 0.00 -1.05 0.00 0.00 37.83 37.64 2nzd s LYS 79 CO 0.76 -0.20 1.08 0.95 1.55 0.00 0.00 175.35 179.49 2nzd s THR 80 N 2.79 3.59 -1.30 3.43 -4.23 -1.23 -4.11 115.64 114.58 2nzd s THR 80 Ca -0.06 0.59 -0.05 0.00 -1.18 0.00 0.00 61.69 60.99 2nzd s THR 80 Cb -0.12 -3.16 0.01 0.00 1.34 0.00 0.00 72.50 70.57 2nzd s THR 80 CO -0.18 -0.60 1.07 0.47 -0.54 0.00 0.00 174.62 174.83 2nzd n ASP 81 N -2.99 -4.11 -4.95 3.99 9.92 -1.26 -5.03 116.55 112.12 2nzd n ASP 81 Ca 0.09 -0.61 -0.23 0.00 -0.53 0.00 0.00 54.79 53.51 2nzd n ASP 81 Cb 0.53 -4.95 -0.02 0.00 -0.64 0.00 0.00 41.12 36.04 2nzd n ASP 81 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 2nzd s LEU 82 N -6.87 4.16 0.18 0.64 1.43 -1.26 -5.13 118.68 111.83 2nzd s LEU 82 Ca 0.30 0.28 0.08 0.00 -1.03 0.00 0.00 54.13 53.77 2nzd s LEU 82 Cb -0.14 -3.11 -0.04 0.00 0.03 0.00 0.00 46.19 42.93 2nzd s LEU 82 CO 0.74 -0.18 -0.16 -0.13 0.23 0.00 0.00 176.35 176.85 2nzd s ARG 83 N -4.10 1.28 -0.10 1.70 0.52 -1.26 -5.08 118.95 111.91 2nzd s ARG 83 Ca 0.37 -1.48 0.02 0.00 -0.52 0.00 0.00 55.73 54.13 2nzd s ARG 83 Cb -0.09 -1.19 0.01 0.00 0.52 0.00 0.00 34.95 34.19 2nzd s ARG 83 CO 0.33 0.22 -0.16 -0.06 0.02 0.00 0.00 175.30 175.64 2nzd s PHE 84 N -2.48 1.99 0.28 -0.53 0.40 -1.26 -5.10 117.98 111.28 2nzd s PHE 84 Ca 0.18 -0.88 -0.30 0.00 -0.60 0.00 0.00 56.93 55.33 2nzd s PHE 84 Cb -0.03 -1.41 -0.12 0.00 0.51 0.00 0.00 43.02 41.97 2nzd s PHE 84 CO 0.06 -0.43 1.56 1.04 0.70 0.00 0.00 175.22 178.15 2nzd n GLN 85 N 3.98 2.55 0.30 0.44 6.02 -1.26 -4.87 117.38 124.54 2nzd n GLN 85 Ca -0.20 0.91 0.16 0.00 -0.01 0.00 0.00 57.00 57.86 2nzd n GLN 85 Cb 0.52 -2.66 0.92 0.00 1.02 0.00 0.00 30.24 30.04 2nzd n GLN 85 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 2nzd h SER 86 N 4.70 0.00 1.67 1.08 4.64 -2.00 0.02 113.55 123.65 2nzd h SER 86 Ca -0.46 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 60.80 2nzd h SER 86 Cb 1.24 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.32 2nzd h SER 86 CO 0.79 0.02 -0.34 0.77 -0.87 0.00 0.00 176.83 177.20 2nzd h SER 87 N 0.00 0.00 -0.24 4.97 4.64 -1.99 -2.30 113.55 118.62 2nzd h SER 87 Ca -0.00 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.34 2nzd h SER 87 Cb 0.07 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.14 2nzd h SER 87 CO 0.00 0.25 0.10 0.00 -0.87 0.00 0.00 176.83 176.32 2nzd h ALA 88 N 1.75 0.29 -0.51 5.18 0.00 -1.36 0.20 119.26 124.80 2nzd h ALA 88 Ca -0.01 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.83 2nzd h ALA 88 Cb 1.20 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 2nzd h ALA 88 CO 0.03 -0.30 -0.02 0.28 0.00 0.00 0.00 179.25 179.24 2nzd h VAL 89 N 0.23 1.25 -0.35 0.00 2.07 -1.34 -1.32 116.25 116.80 2nzd h VAL 89 Ca 0.10 -1.09 -0.08 0.00 0.82 0.00 0.00 66.70 66.46 2nzd h VAL 89 Cb 0.05 0.88 -0.01 0.00 -1.52 0.00 0.00 31.29 30.69 2nzd h VAL 89 CO -0.09 0.38 -0.08 0.24 0.02 0.00 0.00 177.57 178.05 2nzd h MET 90 N 0.81 0.67 -0.72 1.57 2.86 -1.27 -0.45 114.93 118.39 2nzd h MET 90 Ca 0.15 -0.25 0.05 0.00 -2.06 0.00 0.00 59.70 57.58 2nzd h MET 90 Cb 0.51 -0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.08 2nzd h MET 90 CO 0.03 0.83 0.44 0.00 1.06 0.00 0.00 176.91 179.26 2nzd h ALA 91 N 0.82 0.96 -0.75 6.32 0.00 -0.08 0.23 119.26 126.76 2nzd h ALA 91 Ca 0.09 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.94 2nzd h ALA 91 Cb 0.58 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.15 2nzd h ALA 91 CO 0.03 0.17 0.25 -0.07 0.00 0.00 0.00 179.25 179.63 2nzd h LEU 92 N 0.82 1.08 -0.51 0.00 3.38 -1.12 -0.98 115.31 117.98 2nzd h LEU 92 Ca 0.31 -0.20 -0.08 0.00 0.09 0.00 0.00 57.88 57.99 2nzd h LEU 92 Cb 0.11 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.56 2nzd h LEU 92 CO -0.15 1.00 0.01 -0.61 0.09 0.00 0.00 178.44 178.78 2nzd h GLN 93 N 1.11 0.89 -0.43 1.13 4.15 0.16 -0.93 115.11 121.18 2nzd h GLN 93 Ca 0.24 -0.28 -0.07 0.00 0.77 0.00 0.00 58.65 59.32 2nzd h GLN 93 Cb 0.29 -0.08 -0.02 0.00 0.21 0.00 0.00 27.48 27.88 2nzd h GLN 93 CO -0.01 0.91 -0.01 0.93 -1.93 0.00 0.00 178.83 178.72 2nzd h GLU 94 N 0.75 0.70 -0.12 1.69 4.39 -0.37 -1.93 114.58 119.70 2nzd h GLU 94 Ca 0.14 -0.18 -0.18 0.00 0.34 0.00 0.00 59.36 59.48 2nzd h GLU 94 Cb 0.51 -0.08 0.01 0.00 -0.10 0.00 0.00 28.75 29.08 2nzd h GLU 94 CO 0.02 0.73 -0.64 0.00 -1.16 0.00 0.00 179.01 177.96 2nzd h ALA 95 N 1.33 0.23 -0.25 3.43 0.00 -0.99 -2.43 119.26 120.59 2nzd h ALA 95 Ca 0.13 -0.55 -0.00 0.00 0.00 0.00 0.00 54.91 54.48 2nzd h ALA 95 Cb 0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 2nzd h ALA 95 CO 0.02 0.51 0.14 0.77 0.00 0.00 0.00 179.25 180.69 2nzd h SER 96 N 0.29 0.31 -0.20 0.00 0.02 -1.12 0.03 113.55 112.87 2nzd h SER 96 Ca -0.05 -0.07 -0.12 0.00 -0.84 0.00 0.00 61.79 60.71 2nzd h SER 96 Cb 1.28 -0.08 -0.01 0.00 0.14 0.00 0.00 62.40 63.73 2nzd h SER 96 CO 0.13 0.29 -0.29 -0.33 -1.14 0.00 0.00 176.83 175.49 2nzd h GLU 97 N 0.30 0.69 -0.69 3.45 5.08 -1.41 -0.71 114.58 121.30 2nzd h GLU 97 Ca 0.09 -0.30 -0.06 0.00 -1.00 0.00 0.00 59.36 58.09 2nzd h GLU 97 Cb 0.05 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.25 2nzd h GLU 97 CO -0.02 0.90 0.20 0.00 -1.00 0.00 0.00 179.01 179.09 2nzd h ALA 98 N 1.08 1.05 -0.43 3.43 0.00 -1.30 -1.94 119.26 121.16 2nzd h ALA 98 Ca 0.07 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.71 2nzd h ALA 98 Cb 0.79 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 2nzd h ALA 98 CO 0.07 0.63 0.09 -0.92 0.00 0.00 0.00 179.25 179.12 2nzd h TYR 99 N 1.02 0.73 -0.07 0.00 3.20 -0.53 -2.17 116.97 119.15 2nzd h TYR 99 Ca 0.22 -0.09 -0.05 0.00 3.14 0.00 0.00 58.73 61.95 2nzd h TYR 99 Cb 0.31 -0.20 0.00 0.00 1.54 0.00 0.00 36.73 38.38 2nzd h TYR 99 CO 0.02 0.69 -0.14 -0.07 -1.64 0.00 0.00 178.16 177.03 2nzd h LEU 100 N 0.56 0.25 -0.68 2.82 3.38 -1.02 0.30 115.31 120.93 2nzd h LEU 100 Ca 0.13 -0.56 0.14 0.00 0.09 0.00 0.00 57.88 57.68 2nzd h LEU 100 Cb 0.34 -0.07 -0.10 0.00 0.09 0.00 0.00 40.66 40.92 2nzd h LEU 100 CO 0.00 0.76 0.15 0.58 0.09 0.00 0.00 178.44 180.02 2nzd h VAL 101 N -0.25 0.57 -0.59 1.22 2.07 -1.46 0.52 116.25 118.33 2nzd h VAL 101 Ca 0.00 -0.09 -0.10 0.00 0.82 0.00 0.00 66.70 67.34 2nzd h VAL 101 Cb 0.72 0.28 -0.02 0.00 -1.52 0.00 0.00 31.29 30.75 2nzd h VAL 101 CO 0.03 0.05 -0.00 0.00 0.02 0.00 0.00 177.57 177.67 2nzd h ALA 102 N 1.55 0.87 -0.53 1.67 0.00 -1.20 -2.16 119.26 119.47 2nzd h ALA 102 Ca 0.37 -0.31 -0.08 0.00 0.00 0.00 0.00 54.91 54.89 2nzd h ALA 102 Cb 0.59 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 2nzd h ALA 102 CO -0.47 0.66 0.03 1.25 0.00 0.00 0.00 179.25 180.73 2nzd h LEU 103 N 0.95 0.89 -1.21 0.00 5.85 -0.06 -2.48 115.31 119.25 2nzd h LEU 103 Ca 0.17 -0.29 0.02 0.00 0.84 0.00 0.00 57.88 58.62 2nzd h LEU 103 Cb 0.55 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.30 2nzd h LEU 103 CO 0.03 0.96 0.54 -0.26 -0.34 0.00 0.00 178.44 179.37 2nzd h PHE 104 N 0.79 1.00 0.00 1.25 0.05 0.19 0.15 116.94 120.38 2nzd h PHE 104 Ca 0.15 0.02 0.00 0.00 3.82 0.00 0.00 57.97 61.97 2nzd h PHE 104 Cb 0.48 -0.34 -0.01 0.00 2.00 0.00 0.00 35.95 38.09 2nzd h PHE 104 CO 0.04 0.61 -0.03 0.93 -0.18 0.00 0.00 178.31 179.68 2nzd h GLU 105 N 1.06 -0.04 -0.93 1.51 5.08 -1.10 0.94 114.58 121.10 2nzd h GLU 105 Ca 0.31 0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.70 2nzd h GLU 105 Cb -0.05 0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.16 2nzd h GLU 105 CO -0.08 -0.03 0.61 -0.44 -1.00 0.00 0.00 179.01 178.07 2nzd h ASP 106 N -0.05 1.03 -0.42 1.42 5.19 -0.97 -1.14 116.42 121.48 2nzd h ASP 106 Ca 0.01 -0.02 -0.04 0.00 -0.62 0.00 0.00 57.03 56.36 2nzd h ASP 106 Cb 0.06 -0.25 -0.02 0.00 0.18 0.00 0.00 39.33 39.30 2nzd h ASP 106 CO -0.03 0.73 0.11 0.74 -3.12 0.00 0.00 179.24 177.67 2nzd h THR 107 N 1.21 1.23 -0.67 0.35 2.02 -0.28 -1.23 112.91 115.55 2nzd h THR 107 Ca 0.35 -0.79 0.07 0.00 0.77 0.00 0.00 66.41 66.81 2nzd h THR 107 Cb -0.07 0.94 -0.06 0.00 -1.74 0.00 0.00 68.15 67.21 2nzd h THR 107 CO -0.10 0.28 0.36 -1.13 0.37 0.00 0.00 175.52 175.30 2nzd h ASN 108 N 0.55 0.51 -0.72 4.18 -1.24 0.17 -1.81 115.58 117.22 2nzd h ASN 108 Ca 0.13 0.04 -0.04 0.00 0.71 0.00 0.00 56.30 57.14 2nzd h ASN 108 Cb 0.31 -0.06 -0.03 0.00 0.73 0.00 0.00 38.32 39.27 2nzd h ASN 108 CO 0.00 0.32 0.31 -0.07 -1.29 0.00 0.00 177.43 176.70 2nzd h LEU 109 N 0.65 0.99 -0.56 0.34 3.38 -0.69 -2.18 115.31 117.25 2nzd h LEU 109 Ca 0.31 -0.14 -0.06 0.00 0.09 0.00 0.00 57.88 58.08 2nzd h LEU 109 Cb 0.23 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 2nzd h LEU 109 CO -0.20 0.87 0.13 0.00 0.09 0.00 0.00 178.44 179.32 2nzd h ALA 111 N 1.02 0.35 -0.53 0.00 0.00 -1.17 -2.40 119.26 116.54 2nzd h ALA 111 Ca 0.17 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 2nzd h ALA 111 Cb 0.35 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.02 2nzd h ALA 111 CO 0.00 -0.19 0.26 0.82 0.00 0.00 0.00 179.25 180.14 2nzd h ILE 112 N 0.36 1.18 -0.31 0.00 2.04 -1.25 -0.11 117.51 119.42 2nzd h ILE 112 Ca 0.11 -0.48 -0.03 0.00 1.00 0.00 0.00 64.86 65.46 2nzd h ILE 112 Cb -0.02 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 36.53 2nzd h ILE 112 CO -0.04 0.20 0.06 -0.74 0.00 0.00 0.00 178.15 177.64 2nzd h HIS 113 N 0.74 0.45 -0.02 1.37 2.76 -1.11 0.54 115.15 119.89 2nzd h HIS 113 Ca 0.19 -0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.33 2nzd h HIS 113 Cb 0.07 -0.14 0.00 0.00 1.55 0.00 0.00 27.41 28.89 2nzd h HIS 113 CO 0.01 0.41 0.00 0.00 -1.30 0.00 0.00 177.93 177.05 2nzd n ALA 114 N -2.48 2.63 -1.68 5.26 0.00 -0.14 -4.88 120.51 119.21 2nzd n ALA 114 Ca 0.01 -0.23 -0.09 0.00 0.00 0.00 0.00 53.44 53.14 2nzd n ALA 114 Cb 0.18 -1.35 -0.02 0.00 0.00 0.00 0.00 19.45 18.26 2nzd n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2nzd n LYS 115 N -0.65 -0.66 -3.74 0.00 5.02 0.18 -5.03 118.16 113.28 2nzd n LYS 115 Ca 0.19 0.64 -0.24 0.00 -2.02 0.00 0.00 58.31 56.87 2nzd n LYS 115 Cb 0.14 -4.57 -0.01 0.00 -0.02 0.00 0.00 35.03 30.57 2nzd n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 2nzd s ARG 116 N -3.54 2.33 0.00 1.97 0.52 -0.67 -5.00 118.95 114.55 2nzd s ARG 116 Ca 0.00 -1.85 0.00 0.00 -0.52 0.00 0.00 55.73 53.36 2nzd s ARG 116 Cb 0.00 -2.21 0.00 0.00 0.52 0.00 0.00 34.95 33.26 2nzd s ARG 116 CO 0.00 -0.49 0.31 1.33 0.02 0.00 0.00 175.30 176.47 2nzd n VAL 117 N -1.71 0.00 -3.57 3.52 0.24 -1.26 -3.61 118.33 111.94 2nzd n VAL 117 Ca 0.01 -0.34 -0.38 0.00 -2.04 0.00 0.00 64.34 61.59 2nzd n VAL 117 Cb 0.63 1.28 -0.10 0.00 -1.47 0.00 0.00 33.84 34.19 2nzd n VAL 117 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 2nzd s THR 118 N -0.07 5.30 0.21 3.34 2.01 -1.26 -5.01 115.64 120.16 2nzd s THR 118 Ca 0.00 0.27 -0.30 0.00 0.31 0.00 0.00 61.69 61.97 2nzd s THR 118 Cb 0.00 -3.56 -0.08 0.00 0.01 0.00 0.00 72.50 68.87 2nzd s THR 118 CO 0.00 0.27 1.02 0.27 -0.69 0.00 0.00 174.62 175.49 2nzd s ILE 119 N 1.56 3.96 0.25 1.82 -4.36 -1.26 -4.87 121.20 118.29 2nzd s ILE 119 Ca 0.09 1.82 0.06 0.00 -0.26 0.00 0.00 60.65 62.36 2nzd s ILE 119 Cb -0.15 -4.16 -0.05 0.00 1.25 0.00 0.00 42.46 39.34 2nzd s ILE 119 CO 0.09 0.38 -0.05 -0.04 0.24 0.00 0.00 174.94 175.55 2nzd s MET 120 N -0.82 1.45 0.40 0.37 -1.94 -1.26 -5.04 119.30 112.45 2nzd s MET 120 Ca 0.45 -1.72 0.12 0.00 -1.71 0.00 0.00 55.69 52.83 2nzd s MET 120 Cb -0.28 -0.98 0.94 0.00 2.01 0.00 0.00 34.83 36.52 2nzd s MET 120 CO 0.34 0.02 1.91 -1.35 -0.01 0.00 0.00 175.02 175.93 2nzd h PRO 121 N 2.38 0.53 -0.13 2.03 0.11 -2.00 -0.63 132.00 134.29 2nzd h PRO 121 Ca -0.39 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.67 2nzd h PRO 121 Cb 1.23 -0.12 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 2nzd h PRO 121 CO 0.66 0.35 -0.01 1.57 -0.21 0.00 0.00 178.00 180.35 2nzd h LYS 122 N 0.55 0.18 0.04 1.05 2.10 -1.99 -0.22 116.57 118.29 2nzd h LYS 122 Ca 0.39 -0.02 -0.00 0.00 -2.00 0.00 0.00 60.65 59.01 2nzd h LYS 122 Cb 0.73 -0.04 0.00 0.00 -0.90 0.00 0.00 32.23 32.03 2nzd h LYS 122 CO -0.15 0.22 -0.02 -0.44 -2.00 0.00 0.00 179.45 177.06 2nzd h ASP 123 N 0.18 -0.05 -0.35 7.07 3.32 -1.48 -1.20 116.42 123.92 2nzd h ASP 123 Ca 0.04 -0.26 0.02 0.00 0.02 0.00 0.00 57.03 56.86 2nzd h ASP 123 Cb 0.15 0.01 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 2nzd h ASP 123 CO 0.00 0.23 0.19 0.40 -1.72 0.00 0.00 179.24 178.35 2nzd h ILE 124 N -0.33 1.01 -0.32 0.35 2.04 -1.17 -1.23 117.51 117.86 2nzd h ILE 124 Ca -0.01 -0.13 0.06 0.00 1.00 0.00 0.00 64.86 65.78 2nzd h ILE 124 Cb 0.30 0.59 -0.05 0.00 -0.74 0.00 0.00 36.82 36.92 2nzd h ILE 124 CO 0.01 0.07 -0.03 1.56 0.00 0.00 0.00 178.15 179.76 2nzd h GLN 125 N 0.39 0.05 -0.64 2.37 4.20 -1.08 -0.81 115.11 119.60 2nzd h GLN 125 Ca 0.14 -0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.84 2nzd h GLN 125 Cb 0.03 -0.01 -0.03 0.00 0.30 0.00 0.00 27.48 27.76 2nzd h GLN 125 CO -0.08 0.03 0.38 1.25 -0.67 0.00 0.00 178.83 179.75 2nzd h LEU 126 N 0.05 0.77 -0.97 1.46 5.85 -0.80 0.12 115.31 121.79 2nzd h LEU 126 Ca 0.15 -0.06 -0.04 0.00 0.84 0.00 0.00 57.88 58.77 2nzd h LEU 126 Cb 0.22 -0.19 -0.03 0.00 0.37 0.00 0.00 40.66 41.02 2nzd h LEU 126 CO -0.28 0.61 0.26 0.00 -0.34 0.00 0.00 178.44 178.68 2nzd h ALA 127 N 1.19 1.18 -0.12 1.25 0.00 -0.95 -0.87 119.26 120.95 2nzd h ALA 127 Ca 0.23 -0.18 -0.19 0.00 0.00 0.00 0.00 54.91 54.77 2nzd h ALA 127 Cb -0.02 -0.27 -0.00 0.00 0.00 0.00 0.00 17.79 17.50 2nzd h ALA 127 CO -0.04 0.59 -0.70 0.00 0.00 0.00 0.00 179.25 179.10 2nzd h ARG 128 N 0.98 0.52 0.13 0.00 3.08 -0.71 -2.05 114.38 116.32 2nzd h ARG 128 Ca 0.23 -0.40 -0.01 0.00 0.07 0.00 0.00 59.98 59.87 2nzd h ARG 128 Cb 0.20 0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.33 2nzd h ARG 128 CO -0.02 1.03 -0.06 -0.09 -1.07 0.00 0.00 179.97 179.76 2nzd h ARG 129 N 0.36 -0.17 -0.86 0.04 2.43 -0.68 -1.35 114.38 114.16 2nzd h ARG 129 Ca -0.03 0.01 0.04 0.00 -0.81 0.00 0.00 59.98 59.19 2nzd h ARG 129 Cb 1.28 0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 30.82 2nzd h ARG 129 CO 0.13 -0.01 0.57 0.82 -1.51 0.00 0.00 179.97 179.97 2nzd h ILE 130 N -0.29 1.14 0.00 1.20 2.04 -1.20 -0.99 117.51 119.41 2nzd h ILE 130 Ca -0.02 -0.37 0.00 0.00 1.00 0.00 0.00 64.86 65.48 2nzd h ILE 130 Cb 0.23 -0.02 0.00 0.00 -0.74 0.00 0.00 36.82 36.29 2nzd h ILE 130 CO 0.03 0.19 0.00 0.54 0.00 0.00 0.00 178.15 178.91 2nzd n ARG 131 N -4.45 0.03 -1.03 2.37 1.74 -0.77 -4.88 116.66 109.67 2nzd n ARG 131 Ca 0.11 0.19 -0.01 0.00 -0.77 0.00 0.00 57.85 57.38 2nzd n ARG 131 Cb 0.11 -1.50 -0.00 0.00 -1.02 0.00 0.00 32.46 30.05 2nzd n ARG 131 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2nzd n GLY 132 N 0.27 0.47 0.05 -0.13 0.00 -0.38 -4.90 105.19 100.57 2nzd n GLY 132 Ca 0.05 -0.85 0.13 0.00 0.00 0.00 0.00 46.02 45.35 2nzd n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2nzd n GLU 133 N -2.93 0.11 0.00 1.61 1.02 -0.55 -5.03 120.64 114.87 2nzd n GLU 133 Ca -0.01 0.15 0.00 0.00 -0.02 0.00 0.00 57.16 57.28 2nzd n GLU 133 Cb 0.04 -1.64 0.00 0.00 -0.02 0.00 0.00 31.44 29.82 2nzd n GLU 133 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20