#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgp s PRO 38 N 0.00 0.57 -0.08 1.97 0.04 -1.26 -5.09 135.00 131.14 3mgp s PRO 38 Ca 0.00 0.31 -0.00 0.00 0.04 0.00 0.00 61.00 61.35 3mgp s PRO 38 Cb 0.00 -1.77 0.02 0.00 0.04 0.00 0.00 34.50 32.79 3mgp s PRO 38 CO 0.00 -2.59 -0.05 -1.58 0.04 0.00 0.00 177.00 172.82 3mgp s HIS 39 N -3.15 1.11 -0.03 0.56 2.46 -1.26 -5.14 115.29 109.85 3mgp s HIS 39 Ca 0.65 -0.46 0.04 0.00 0.47 0.00 0.00 55.06 55.77 3mgp s HIS 39 Cb -0.16 -1.00 -0.00 0.00 -0.13 0.00 0.00 32.58 31.30 3mgp s HIS 39 CO 0.55 -0.38 -0.15 1.03 -2.47 0.00 0.00 174.74 173.32 3mgp s ARG 40 N 1.56 1.52 0.28 2.88 0.52 -1.26 -5.14 118.95 119.32 3mgp s ARG 40 Ca 0.01 -0.53 -0.19 0.00 -0.52 0.00 0.00 55.73 54.49 3mgp s ARG 40 Cb -0.13 -1.36 -0.09 0.00 0.52 0.00 0.00 34.95 33.89 3mgp s ARG 40 CO -0.05 0.23 0.78 0.71 0.02 0.00 0.00 175.30 176.99 3mgp s TYR 41 N 0.02 3.55 0.66 -0.53 4.12 -1.26 -5.06 117.35 118.85 3mgp s TYR 41 Ca -0.02 1.42 -0.16 0.00 0.02 0.00 0.00 57.07 58.33 3mgp s TYR 41 Cb -0.10 -2.66 0.00 0.00 -1.52 0.00 0.00 41.96 37.68 3mgp s TYR 41 CO 0.01 0.21 1.15 1.03 0.02 0.00 0.00 175.55 177.97 3mgp s ARG 42 N -2.36 2.70 0.04 -0.62 1.81 -1.26 -4.93 118.95 114.34 3mgp s ARG 42 Ca 0.49 1.56 -0.34 0.00 -1.72 0.00 0.00 55.73 55.72 3mgp s ARG 42 Cb -0.15 -1.92 -0.13 0.00 -0.45 0.00 0.00 34.95 32.31 3mgp s ARG 42 CO 0.20 -1.36 1.74 -2.30 -0.68 0.00 0.00 175.30 172.90 3mgp n PRO 43 N -2.29 2.23 0.00 3.54 -0.02 -1.26 -2.34 135.00 134.86 3mgp n PRO 43 Ca 0.12 0.81 0.00 0.00 -2.02 0.00 0.00 63.50 62.41 3mgp n PRO 43 Cb 0.51 -2.63 0.00 0.00 -0.02 0.00 0.00 33.50 31.36 3mgp n PRO 43 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mgp n GLY 44 N 3.94 2.55 0.22 -1.23 0.00 -1.26 -4.95 105.19 104.46 3mgp n GLY 44 Ca 0.20 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.09 3mgp n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3mgp h THR 45 N 0.00 1.29 0.00 2.61 2.02 -1.83 -1.89 112.91 115.11 3mgp h THR 45 Ca 0.00 -1.37 -0.20 0.00 0.77 0.00 0.00 66.41 65.61 3mgp h THR 45 Cb 0.00 1.47 -0.03 0.00 -1.74 0.00 0.00 68.15 67.85 3mgp h THR 45 CO 0.00 0.44 -0.96 0.58 0.37 0.00 0.00 175.52 175.95 3mgp h VAL 46 N 0.48 1.69 0.61 3.16 2.07 -1.93 -2.60 116.25 119.72 3mgp h VAL 46 Ca 0.06 -3.30 -0.03 0.00 0.82 0.00 0.00 66.70 64.25 3mgp h VAL 46 Cb 0.78 2.78 0.00 0.00 -1.52 0.00 0.00 31.29 33.33 3mgp h VAL 46 CO 0.06 0.94 -0.32 0.00 0.02 0.00 0.00 177.57 178.27 3mgp h ALA 47 N 1.04 -0.86 -0.85 1.67 0.00 -1.91 -1.18 119.26 117.16 3mgp h ALA 47 Ca -0.01 -0.18 0.16 0.00 0.00 0.00 0.00 54.91 54.88 3mgp h ALA 47 Cb 1.70 0.37 -0.10 0.00 0.00 0.00 0.00 17.79 19.77 3mgp h ALA 47 CO 0.13 -0.99 0.43 -0.07 0.00 0.00 0.00 179.25 178.74 3mgp h LEU 48 N -0.86 0.50 -1.13 0.00 4.07 -1.40 -0.55 115.31 115.94 3mgp h LEU 48 Ca -0.08 0.10 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 3mgp h LEU 48 Cb 0.67 0.02 -0.04 0.00 1.08 0.00 0.00 40.66 42.40 3mgp h LEU 48 CO 0.11 0.19 0.43 -0.09 -1.08 0.00 0.00 178.44 178.01 3mgp h ARG 49 N 0.59 1.03 -0.05 1.13 2.43 -1.20 -1.91 114.38 116.41 3mgp h ARG 49 Ca 0.48 -0.10 -0.07 0.00 -0.81 0.00 0.00 59.98 59.47 3mgp h ARG 49 Cb 0.71 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 30.05 3mgp h ARG 49 CO -0.38 0.74 -0.24 0.93 -1.51 0.00 0.00 179.97 179.50 3mgp h GLU 50 N 1.05 0.25 -0.69 0.20 5.08 -0.36 -1.40 114.58 118.71 3mgp h GLU 50 Ca 0.27 -0.21 0.15 0.00 -1.00 0.00 0.00 59.36 58.57 3mgp h GLU 50 Cb -0.01 0.04 -0.12 0.00 0.50 0.00 0.00 28.75 29.16 3mgp h GLU 50 CO -0.05 0.86 -0.05 0.82 -1.00 0.00 0.00 179.01 179.59 3mgp h ILE 51 N -0.29 0.38 -0.40 3.13 2.04 -0.98 0.50 117.51 121.90 3mgp h ILE 51 Ca -0.02 -0.02 -0.04 0.00 1.00 0.00 0.00 64.86 65.78 3mgp h ILE 51 Cb 0.90 0.30 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 3mgp h ILE 51 CO 0.05 0.01 0.10 0.03 0.00 0.00 0.00 178.15 178.34 3mgp h ARG 52 N 0.07 0.63 -0.01 2.37 3.08 -1.34 -1.20 114.38 117.99 3mgp h ARG 52 Ca 0.36 -0.15 -0.00 0.00 0.07 0.00 0.00 59.98 60.26 3mgp h ARG 52 Cb 0.60 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.56 3mgp h ARG 52 CO -0.64 0.66 0.00 -0.09 -1.07 0.00 0.00 179.97 178.84 3mgp h ARG 53 N 0.50 0.01 0.00 0.04 2.43 -0.19 -2.78 114.38 114.39 3mgp h ARG 53 Ca 0.12 -0.00 -0.09 0.00 -0.81 0.00 0.00 59.98 59.21 3mgp h ARG 53 Cb 0.31 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 3mgp h ARG 53 CO 0.00 0.06 -0.42 1.88 -1.51 0.00 0.00 179.97 179.98 3mgp h TYR 54 N -0.04 0.00 0.00 2.20 -1.99 -0.03 -2.86 116.97 114.25 3mgp h TYR 54 Ca 0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 3mgp h TYR 54 Cb 0.05 0.00 0.00 0.00 2.00 0.00 0.00 36.73 38.78 3mgp h TYR 54 CO -0.06 0.42 0.00 1.96 -0.00 0.00 0.00 178.16 180.48 3mgp h GLN 55 N 0.00 0.00 0.11 4.88 4.20 -1.24 -3.23 115.11 119.83 3mgp h GLN 55 Ca -0.00 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.44 3mgp h GLN 55 Cb 1.14 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.92 3mgp h GLN 55 CO 0.05 0.00 -1.20 -0.22 -0.67 0.00 0.00 178.83 176.80 3mgp h LYS 56 N 0.00 0.29 0.00 1.46 3.64 -1.27 -3.47 116.57 117.22 3mgp h LYS 56 Ca 0.00 -0.46 -0.46 0.00 -1.27 0.00 0.00 60.65 58.45 3mgp h LYS 56 Cb 0.86 0.17 0.05 0.00 -0.41 0.00 0.00 32.23 32.89 3mgp h LYS 56 CO 0.00 1.20 0.00 -1.13 -2.27 0.00 0.00 179.45 177.26 3mgp n SER 57 N -3.57 1.77 0.00 4.20 3.41 -1.12 -5.06 113.62 113.25 3mgp n SER 57 Ca -0.08 -2.35 0.00 0.00 -0.26 0.00 0.00 58.87 56.18 3mgp n SER 57 Cb 0.99 -0.50 0.00 0.00 -0.26 0.00 0.00 64.21 64.45 3mgp n SER 57 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 3mgp n THR 58 N -2.46 0.00 -1.79 6.66 -2.24 -1.26 -4.96 114.28 108.22 3mgp n THR 58 Ca 0.16 -0.05 -0.39 0.00 -2.27 0.00 0.00 64.05 61.50 3mgp n THR 58 Cb 0.58 1.46 0.03 0.00 -2.10 0.00 0.00 70.33 70.30 3mgp n THR 58 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 3mgp s GLU 59 N -0.05 3.33 0.39 -0.78 1.03 -1.26 -4.96 118.70 116.40 3mgp s GLU 59 Ca 0.00 2.29 -0.26 0.00 0.03 0.00 0.00 54.97 57.03 3mgp s GLU 59 Cb 0.00 -2.39 -0.09 0.00 -0.80 0.00 0.00 34.13 30.85 3mgp s GLU 59 CO 0.00 -1.06 1.28 -0.51 -1.33 0.00 0.00 175.26 173.64 3mgp s LEU 60 N -3.25 4.24 -0.01 1.83 1.43 -1.26 -4.95 118.68 116.72 3mgp s LEU 60 Ca 0.68 2.61 0.11 0.00 -1.03 0.00 0.00 54.13 56.50 3mgp s LEU 60 Cb -0.41 -3.88 -0.13 0.00 0.03 0.00 0.00 46.19 41.79 3mgp s LEU 60 CO 0.51 -0.78 0.37 0.18 0.23 0.00 0.00 176.35 176.86 3mgp n LEU 61 N 0.22 0.31 -4.83 1.79 4.77 -1.26 -4.86 117.00 113.14 3mgp n LEU 61 Ca 0.03 -0.31 -0.38 0.00 -0.03 0.00 0.00 56.01 55.32 3mgp n LEU 61 Cb 0.44 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.47 3mgp n LEU 61 CO 0.55 0.08 0.08 -0.63 -1.33 0.00 0.00 177.39 176.15 3mgp s ILE 62 N -2.28 5.08 0.36 -0.08 1.01 -1.26 -5.08 121.20 118.95 3mgp s ILE 62 Ca 0.01 0.79 -0.28 0.00 0.00 0.00 0.00 60.65 61.17 3mgp s ILE 62 Cb 0.08 -3.69 -0.10 0.00 0.01 0.00 0.00 42.46 38.75 3mgp s ILE 62 CO 0.44 0.56 1.31 -0.13 0.00 0.00 0.00 174.94 177.12 3mgp s ARG 63 N -0.92 4.23 0.15 2.79 0.52 -1.26 -4.96 118.95 119.51 3mgp s ARG 63 Ca 0.23 2.21 -0.15 0.00 -0.52 0.00 0.00 55.73 57.50 3mgp s ARG 63 Cb -0.16 -2.97 0.03 0.00 0.52 0.00 0.00 34.95 32.37 3mgp s ARG 63 CO 0.12 -0.29 1.75 0.87 0.02 0.00 0.00 175.30 177.77 3mgp h LYS 64 N 3.15 0.66 0.07 3.54 1.57 -1.97 -3.16 116.57 120.42 3mgp h LYS 64 Ca -0.49 -0.08 -0.00 0.00 -1.87 0.00 0.00 60.65 58.20 3mgp h LYS 64 Cb 1.23 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.42 3mgp h LYS 64 CO 0.64 0.54 -0.03 1.25 -0.57 0.00 0.00 179.45 181.28 3mgp h LEU 65 N 0.61 -0.08 -1.14 2.94 5.85 -1.98 0.12 115.31 121.64 3mgp h LEU 65 Ca 0.16 -0.36 0.19 0.00 0.84 0.00 0.00 57.88 58.72 3mgp h LEU 65 Cb 0.08 0.02 -0.10 0.00 0.37 0.00 0.00 40.66 41.03 3mgp h LEU 65 CO -0.02 0.33 0.61 -0.65 -0.34 0.00 0.00 178.44 178.37 3mgp h PRO 66 N -0.50 0.66 -0.30 5.25 0.11 -1.99 0.15 132.00 135.38 3mgp h PRO 66 Ca -0.01 -0.04 -0.10 0.00 0.11 0.00 0.00 66.00 65.97 3mgp h PRO 66 Cb 0.43 -0.15 -0.01 0.00 0.11 0.00 0.00 31.00 31.39 3mgp h PRO 66 CO 0.02 0.44 -0.19 0.35 -0.21 0.00 0.00 178.00 178.41 3mgp h PHE 67 N 0.68 0.76 -0.45 0.65 3.57 -1.45 -1.65 116.94 119.06 3mgp h PHE 67 Ca 0.55 -0.20 -0.01 0.00 3.53 0.00 0.00 57.97 61.84 3mgp h PHE 67 Cb 0.96 -0.17 -0.02 0.00 2.79 0.00 0.00 35.95 39.51 3mgp h PHE 67 CO -0.00 0.90 0.24 0.37 -2.23 0.00 0.00 178.31 177.59 3mgp h GLN 68 N 0.40 0.63 0.17 1.11 4.15 0.69 -0.90 115.11 121.37 3mgp h GLN 68 Ca 0.06 -0.08 0.01 0.00 0.77 0.00 0.00 58.65 59.42 3mgp h GLN 68 Cb 0.73 -0.12 -0.04 0.00 0.21 0.00 0.00 27.48 28.26 3mgp h GLN 68 CO 0.05 0.51 -0.38 0.00 -1.93 0.00 0.00 178.83 177.08 3mgp h ARG 69 N 0.59 -0.63 -0.66 1.69 3.08 -0.73 -1.76 114.38 115.97 3mgp h ARG 69 Ca 0.16 0.04 0.04 0.00 0.07 0.00 0.00 59.98 60.29 3mgp h ARG 69 Cb 0.07 0.14 -0.05 0.00 0.08 0.00 0.00 29.97 30.21 3mgp h ARG 69 CO -0.02 -0.42 0.39 1.25 -1.07 0.00 0.00 179.97 180.10 3mgp h LEU 70 N -0.65 0.61 0.43 3.04 5.85 -1.16 -0.50 115.31 122.93 3mgp h LEU 70 Ca 0.01 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 3mgp h LEU 70 Cb 0.66 -0.11 -0.02 0.00 0.37 0.00 0.00 40.66 41.55 3mgp h LEU 70 CO -0.19 0.42 -0.45 0.58 -0.34 0.00 0.00 178.44 178.45 3mgp h VAL 71 N 0.75 0.10 -0.92 1.05 2.07 -1.05 -1.37 116.25 116.88 3mgp h VAL 71 Ca 0.28 0.00 0.12 0.00 0.82 0.00 0.00 66.70 67.92 3mgp h VAL 71 Cb 0.09 0.10 -0.09 0.00 -1.52 0.00 0.00 31.29 29.87 3mgp h VAL 71 CO -0.14 0.00 0.55 0.03 0.02 0.00 0.00 177.57 178.03 3mgp h ARG 72 N -0.90 0.82 -0.54 1.57 3.08 -1.12 0.37 114.38 117.65 3mgp h ARG 72 Ca -0.04 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 59.95 3mgp h ARG 72 Cb 0.80 -0.19 -0.03 0.00 0.08 0.00 0.00 29.97 30.64 3mgp h ARG 72 CO -0.08 0.54 0.31 1.49 -1.07 0.00 0.00 179.97 181.17 3mgp h GLU 73 N 0.85 0.75 -0.39 0.04 4.81 -0.93 -0.42 114.58 119.29 3mgp h GLU 73 Ca 0.47 -0.08 -0.10 0.00 -0.13 0.00 0.00 59.36 59.52 3mgp h GLU 73 Cb 0.53 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.74 3mgp h GLU 73 CO -0.29 0.56 -0.14 0.82 -0.73 0.00 0.00 179.01 179.23 3mgp h ILE 74 N 0.73 1.28 -0.81 2.32 2.04 -0.70 -3.24 117.51 119.12 3mgp h ILE 74 Ca 0.19 -1.26 -0.03 0.00 1.00 0.00 0.00 64.86 64.77 3mgp h ILE 74 Cb 0.02 1.27 -0.04 0.00 -0.74 0.00 0.00 36.82 37.33 3mgp h ILE 74 CO -0.03 0.42 0.41 0.00 0.00 0.00 0.00 178.15 178.94 3mgp h ALA 75 N 0.82 1.05 -0.99 1.87 0.00 -0.75 -2.99 119.26 118.27 3mgp h ALA 75 Ca 0.09 -0.15 0.25 0.00 0.00 0.00 0.00 54.91 55.11 3mgp h ALA 75 Cb 0.68 -0.32 -0.07 0.00 0.00 0.00 0.00 17.79 18.08 3mgp h ALA 75 CO 0.05 0.60 0.67 0.37 0.00 0.00 0.00 179.25 180.93 3mgp h GLN 76 N 1.15 0.27 0.00 0.00 5.75 -1.10 0.89 115.11 122.07 3mgp h GLN 76 Ca 0.28 -0.02 0.00 0.00 -0.15 0.00 0.00 58.65 58.76 3mgp h GLN 76 Cb 0.10 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 28.58 3mgp h GLN 76 CO -0.04 0.18 0.00 -0.25 -2.65 0.00 0.00 178.83 176.07 3mgp n ASP 77 N -4.47 0.62 -0.10 -0.69 10.43 -1.13 -3.41 116.55 117.80 3mgp n ASP 77 Ca 0.22 0.61 -0.11 0.00 2.57 0.00 0.00 54.79 58.08 3mgp n ASP 77 Cb 0.88 -0.76 -0.14 0.00 1.84 0.00 0.00 41.12 42.94 3mgp n ASP 77 CO 0.00 0.00 0.00 0.49 -1.07 0.00 0.00 177.20 176.62 3mgp n PHE 78 N -2.14 0.00 -3.63 1.24 0.99 0.21 -5.00 117.46 109.12 3mgp n PHE 78 Ca 0.04 0.00 -0.12 0.00 -0.00 0.00 0.00 57.45 57.37 3mgp n PHE 78 Cb 0.30 -0.94 -0.07 0.00 -1.00 0.00 0.00 39.48 37.77 3mgp n PHE 78 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.76 176.97 3mgp s LYS 79 N -2.47 0.72 0.31 -1.08 2.20 -0.62 -5.16 119.74 113.64 3mgp s LYS 79 Ca -0.14 0.87 -0.05 0.00 -0.36 0.00 0.00 55.97 56.29 3mgp s LYS 79 Cb 0.06 0.34 -0.05 0.00 -1.51 0.00 0.00 37.83 36.67 3mgp s LYS 79 CO 0.74 -0.09 0.58 0.95 -0.36 0.00 0.00 175.35 177.17 3mgp s THR 80 N 0.40 5.01 -1.09 3.43 -4.23 -1.26 -3.82 115.64 114.07 3mgp s THR 80 Ca 0.01 0.06 -0.11 0.00 -1.18 0.00 0.00 61.69 60.46 3mgp s THR 80 Cb -0.05 -3.75 -0.04 0.00 1.34 0.00 0.00 72.50 70.00 3mgp s THR 80 CO -0.02 -0.38 0.87 -0.67 -0.54 0.00 0.00 174.62 173.87 3mgp n ASP 81 N -1.10 -5.91 -4.86 3.99 2.03 -1.26 -5.00 116.55 104.44 3mgp n ASP 81 Ca -0.02 -0.83 -0.33 0.00 0.52 0.00 0.00 54.79 54.14 3mgp n ASP 81 Cb 0.54 -4.49 -0.06 0.00 -0.72 0.00 0.00 41.12 36.39 3mgp n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3mgp s LEU 82 N -5.85 4.16 0.30 -2.67 1.43 -1.26 -5.12 118.68 109.67 3mgp s LEU 82 Ca 0.44 0.23 0.09 0.00 -1.03 0.00 0.00 54.13 53.87 3mgp s LEU 82 Cb -0.10 -2.55 -0.05 0.00 0.03 0.00 0.00 46.19 43.53 3mgp s LEU 82 CO 0.79 0.24 0.03 -0.13 0.23 0.00 0.00 176.35 177.51 3mgp s ARG 83 N -2.02 2.25 -0.09 1.70 0.52 -1.26 -5.11 118.95 114.93 3mgp s ARG 83 Ca 0.27 -1.54 0.01 0.00 -0.52 0.00 0.00 55.73 53.95 3mgp s ARG 83 Cb -0.12 -2.10 0.02 0.00 0.52 0.00 0.00 34.95 33.27 3mgp s ARG 83 CO 0.19 0.24 -0.09 -0.06 0.02 0.00 0.00 175.30 175.60 3mgp s PHE 84 N -2.40 1.43 0.62 -0.53 0.40 -1.26 -5.12 117.98 111.12 3mgp s PHE 84 Ca 0.34 -0.63 -0.18 0.00 -0.60 0.00 0.00 56.93 55.86 3mgp s PHE 84 Cb -0.04 -1.14 -0.05 0.00 0.51 0.00 0.00 43.02 42.30 3mgp s PHE 84 CO 0.20 -0.41 0.82 1.04 0.70 0.00 0.00 175.22 177.57 3mgp n GLN 85 N 4.47 0.69 0.16 0.44 6.02 -1.26 -4.88 117.38 123.02 3mgp n GLN 85 Ca -0.17 0.28 0.03 0.00 -0.01 0.00 0.00 57.00 57.13 3mgp n GLN 85 Cb 0.51 -2.03 0.22 0.00 1.02 0.00 0.00 30.24 29.96 3mgp n GLN 85 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 3mgp h SER 86 N 0.25 0.00 1.68 1.08 4.64 -2.01 -2.66 113.55 116.53 3mgp h SER 86 Ca -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 3mgp h SER 86 Cb 1.37 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.46 3mgp h SER 86 CO 0.49 0.48 0.00 0.77 -0.87 0.00 0.00 176.83 177.70 3mgp h SER 87 N 0.00 0.00 -0.12 4.97 4.64 -1.99 -2.24 113.55 118.81 3mgp h SER 87 Ca -0.00 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.16 3mgp h SER 87 Cb 1.08 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.16 3mgp h SER 87 CO 0.06 0.00 -0.46 0.00 -0.87 0.00 0.00 176.83 175.56 3mgp h ALA 88 N 2.07 0.71 0.19 5.18 0.00 -1.83 -2.57 119.26 123.01 3mgp h ALA 88 Ca 0.00 -0.47 -0.29 0.00 0.00 0.00 0.00 54.91 54.14 3mgp h ALA 88 Cb 0.84 -0.10 0.03 0.00 0.00 0.00 0.00 17.79 18.56 3mgp h ALA 88 CO 0.00 0.67 -1.27 0.28 0.00 0.00 0.00 179.25 178.93 3mgp h VAL 89 N 0.54 1.33 -0.70 0.00 2.07 -1.50 -2.79 116.25 115.19 3mgp h VAL 89 Ca 0.03 -2.58 0.09 0.00 0.82 0.00 0.00 66.70 65.06 3mgp h VAL 89 Cb 1.00 2.97 -0.07 0.00 -1.52 0.00 0.00 31.29 33.67 3mgp h VAL 89 CO 0.09 0.77 0.35 0.24 0.02 0.00 0.00 177.57 179.04 3mgp h MET 90 N 0.08 0.57 -0.58 1.57 2.86 -1.49 -1.10 114.93 116.84 3mgp h MET 90 Ca -0.21 -0.03 -0.07 0.00 -2.06 0.00 0.00 59.70 57.32 3mgp h MET 90 Cb 1.98 -0.13 -0.02 0.00 0.06 0.00 0.00 31.60 33.49 3mgp h MET 90 CO 0.24 0.38 0.08 0.00 1.06 0.00 0.00 176.91 178.66 3mgp h ALA 91 N 1.43 0.77 -0.62 6.32 0.00 -1.52 -0.22 119.26 125.42 3mgp h ALA 91 Ca 0.35 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 3mgp h ALA 91 Cb 0.37 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 3mgp h ALA 91 CO -0.27 0.54 0.23 -0.07 0.00 0.00 0.00 179.25 179.67 3mgp h LEU 92 N 0.86 0.84 -0.11 0.00 3.38 -1.25 -1.64 115.31 117.40 3mgp h LEU 92 Ca 0.17 -0.12 -0.10 0.00 0.09 0.00 0.00 57.88 57.92 3mgp h LEU 92 Cb 0.44 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.98 3mgp h LEU 92 CO 0.01 0.77 -0.31 -0.61 0.09 0.00 0.00 178.44 178.39 3mgp h GLN 93 N 0.89 0.40 -0.55 1.13 4.15 -0.85 -1.20 115.11 119.08 3mgp h GLN 93 Ca 0.21 -0.28 0.10 0.00 0.77 0.00 0.00 58.65 59.44 3mgp h GLN 93 Cb 0.21 0.05 -0.08 0.00 0.21 0.00 0.00 27.48 27.86 3mgp h GLN 93 CO -0.02 0.90 0.08 0.93 -1.93 0.00 0.00 178.83 178.80 3mgp h GLU 94 N -0.04 0.20 -0.28 1.69 4.39 -1.01 -0.64 114.58 118.89 3mgp h GLU 94 Ca -0.01 -0.01 -0.16 0.00 0.34 0.00 0.00 59.36 59.52 3mgp h GLU 94 Cb 0.93 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 29.53 3mgp h GLU 94 CO 0.07 0.13 -0.47 0.00 -1.16 0.00 0.00 179.01 177.58 3mgp h ALA 95 N 1.45 0.65 -0.04 3.43 0.00 -1.29 -1.90 119.26 121.55 3mgp h ALA 95 Ca 0.28 -0.48 -0.02 0.00 0.00 0.00 0.00 54.91 54.69 3mgp h ALA 95 Cb 0.41 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.10 3mgp h ALA 95 CO -0.39 0.67 -0.06 0.77 0.00 0.00 0.00 179.25 180.24 3mgp h SER 96 N 0.59 0.12 -0.42 0.00 0.02 -0.79 -1.77 113.55 111.30 3mgp h SER 96 Ca 0.03 -0.55 -0.06 0.00 -0.84 0.00 0.00 61.79 60.37 3mgp h SER 96 Cb 1.03 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 63.51 3mgp h SER 96 CO 0.10 0.65 0.07 -0.33 -1.14 0.00 0.00 176.83 176.18 3mgp h GLU 97 N -0.41 0.77 -0.89 3.45 5.08 -1.22 -0.85 114.58 120.51 3mgp h GLU 97 Ca 0.00 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.19 3mgp h GLU 97 Cb 0.63 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 29.73 3mgp h GLU 97 CO 0.01 0.73 0.57 0.00 -1.00 0.00 0.00 179.01 179.33 3mgp h ALA 98 N 1.34 1.33 -0.16 3.43 0.00 -1.29 0.11 119.26 124.03 3mgp h ALA 98 Ca 0.16 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 3mgp h ALA 98 Cb 0.35 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3mgp h ALA 98 CO 0.01 0.60 -0.03 -0.92 0.00 0.00 0.00 179.25 178.91 3mgp h TYR 99 N 1.21 0.33 -0.16 0.00 3.20 -1.05 -2.40 116.97 118.10 3mgp h TYR 99 Ca 0.32 -0.07 -0.19 0.00 3.14 0.00 0.00 58.73 61.94 3mgp h TYR 99 Cb -0.11 -0.08 0.00 0.00 1.54 0.00 0.00 36.73 38.08 3mgp h TYR 99 CO 0.00 0.56 -0.67 -0.07 -1.64 0.00 0.00 178.16 176.34 3mgp h LEU 100 N 0.01 0.73 -0.48 2.82 3.38 -0.92 -1.10 115.31 119.76 3mgp h LEU 100 Ca 0.04 -0.44 0.03 0.00 0.09 0.00 0.00 57.88 57.60 3mgp h LEU 100 Cb 0.45 -0.21 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 3mgp h LEU 100 CO 0.01 1.20 0.27 0.58 0.09 0.00 0.00 178.44 180.59 3mgp h VAL 101 N 0.46 1.01 -0.03 1.22 2.07 -0.83 -0.84 116.25 119.31 3mgp h VAL 101 Ca -0.02 -0.18 -0.13 0.00 0.82 0.00 0.00 66.70 67.19 3mgp h VAL 101 Cb 1.26 0.44 -0.02 0.00 -1.52 0.00 0.00 31.29 31.45 3mgp h VAL 101 CO 0.13 0.10 -0.58 0.00 0.02 0.00 0.00 177.57 177.23 3mgp h ALA 102 N 1.23 0.97 -0.27 1.67 0.00 -1.24 -2.44 119.26 119.18 3mgp h ALA 102 Ca 0.20 -0.53 -0.11 0.00 0.00 0.00 0.00 54.91 54.47 3mgp h ALA 102 Cb 0.06 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.75 3mgp h ALA 102 CO -0.11 0.72 -0.25 1.25 0.00 0.00 0.00 179.25 180.86 3mgp h LEU 103 N 0.08 0.69 -2.01 0.00 5.85 -1.00 -1.99 115.31 116.93 3mgp h LEU 103 Ca -0.00 -0.46 0.08 0.00 0.84 0.00 0.00 57.88 58.33 3mgp h LEU 103 Cb 1.05 -0.19 -0.01 0.00 0.37 0.00 0.00 40.66 41.88 3mgp h LEU 103 CO 0.08 1.01 0.19 -0.26 -0.34 0.00 0.00 178.44 179.13 3mgp h PHE 104 N 0.38 0.00 0.07 1.25 -1.00 -1.09 -0.30 116.94 116.25 3mgp h PHE 104 Ca 0.05 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 60.82 3mgp h PHE 104 Cb 0.81 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.37 3mgp h PHE 104 CO 0.07 0.00 -0.04 0.93 -1.61 0.00 0.00 178.31 177.67 3mgp h GLU 105 N 0.00 -0.09 -0.66 1.51 5.08 -0.87 -1.52 114.58 118.02 3mgp h GLU 105 Ca 0.13 0.01 -0.08 0.00 -1.00 0.00 0.00 59.36 58.41 3mgp h GLU 105 Cb 0.51 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.76 3mgp h GLU 105 CO -0.00 0.11 0.09 -0.44 -1.00 0.00 0.00 179.01 177.77 3mgp h ASP 106 N -0.29 1.07 -0.30 1.42 3.32 -1.17 -2.57 116.42 117.90 3mgp h ASP 106 Ca -0.01 -0.27 0.05 0.00 0.02 0.00 0.00 57.03 56.82 3mgp h ASP 106 Cb 0.25 -0.28 -0.04 0.00 0.22 0.00 0.00 39.33 39.47 3mgp h ASP 106 CO 0.02 1.07 0.03 0.74 -1.72 0.00 0.00 179.24 179.37 3mgp h THR 107 N 1.03 0.81 -0.63 0.35 2.02 -1.07 -1.38 112.91 114.04 3mgp h THR 107 Ca 0.20 -0.04 0.02 0.00 0.77 0.00 0.00 66.41 67.35 3mgp h THR 107 Cb 0.47 0.68 -0.04 0.00 -1.74 0.00 0.00 68.15 67.52 3mgp h THR 107 CO 0.02 0.02 0.40 -1.13 0.37 0.00 0.00 175.52 175.20 3mgp h ASN 108 N 0.12 0.68 -0.65 4.18 -1.24 -1.14 0.38 115.58 117.91 3mgp h ASN 108 Ca 0.14 -0.01 0.07 0.00 0.71 0.00 0.00 56.30 57.21 3mgp h ASN 108 Cb 0.17 -0.16 -0.06 0.00 0.73 0.00 0.00 38.32 39.01 3mgp h ASN 108 CO -0.22 0.48 0.34 -0.07 -1.29 0.00 0.00 177.43 176.67 3mgp h LEU 109 N 0.81 0.48 -0.58 0.34 3.38 -1.22 -0.70 115.31 117.82 3mgp h LEU 109 Ca 0.24 0.04 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 3mgp h LEU 109 Cb -0.04 -0.05 -0.03 0.00 0.09 0.00 0.00 40.66 40.64 3mgp h LEU 109 CO -0.08 0.31 0.21 0.00 0.09 0.00 0.00 178.44 178.96 3mgp h ALA 111 N 1.06 -0.80 -1.01 0.00 0.00 -0.73 -2.76 119.26 115.02 3mgp h ALA 111 Ca 0.19 -0.10 0.10 0.00 0.00 0.00 0.00 54.91 55.10 3mgp h ALA 111 Cb 0.25 0.67 -0.08 0.00 0.00 0.00 0.00 17.79 18.63 3mgp h ALA 111 CO -0.01 -1.01 0.64 0.82 0.00 0.00 0.00 179.25 179.69 3mgp h ILE 112 N -0.72 0.99 -0.99 0.00 2.04 -1.00 0.35 117.51 118.19 3mgp h ILE 112 Ca 0.00 -0.37 0.15 0.00 1.00 0.00 0.00 64.86 65.65 3mgp h ILE 112 Cb 0.70 -0.18 -0.09 0.00 -0.74 0.00 0.00 36.82 36.51 3mgp h ILE 112 CO -0.19 0.20 0.60 -0.74 0.00 0.00 0.00 178.15 178.02 3mgp h HIS 113 N 1.07 1.08 -0.25 1.37 2.76 -0.73 0.26 115.15 120.70 3mgp h HIS 113 Ca 0.47 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.68 3mgp h HIS 113 Cb 0.36 -0.33 0.00 0.00 1.55 0.00 0.00 27.41 28.99 3mgp h HIS 113 CO -0.00 0.34 0.00 0.00 -1.30 0.00 0.00 177.93 176.96 3mgp n ALA 114 N -2.35 3.07 -2.30 5.26 0.00 0.07 -4.89 120.51 119.37 3mgp n ALA 114 Ca 0.20 -0.81 -0.20 0.00 0.00 0.00 0.00 53.44 52.64 3mgp n ALA 114 Cb 0.45 -1.05 -0.02 0.00 0.00 0.00 0.00 19.45 18.83 3mgp n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3mgp n LYS 115 N 0.27 -1.57 -3.92 0.00 5.02 0.08 -5.01 118.16 113.04 3mgp n LYS 115 Ca 0.12 0.99 -0.23 0.00 -2.02 0.00 0.00 58.31 57.17 3mgp n LYS 115 Cb 0.64 -5.57 -0.06 0.00 -0.02 0.00 0.00 35.03 30.02 3mgp n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3mgp s ARG 116 N -4.86 2.35 0.00 1.97 0.52 -0.90 -4.99 118.95 113.03 3mgp s ARG 116 Ca 0.00 -1.72 0.00 0.00 -0.52 0.00 0.00 55.73 53.49 3mgp s ARG 116 Cb 0.00 -2.14 0.00 0.00 0.52 0.00 0.00 34.95 33.33 3mgp s ARG 116 CO 0.00 -0.13 0.58 1.33 0.02 0.00 0.00 175.30 177.10 3mgp n VAL 117 N -1.35 0.32 -3.91 3.52 0.24 -1.26 -3.48 118.33 112.40 3mgp n VAL 117 Ca 0.01 -0.52 -0.35 0.00 -2.04 0.00 0.00 64.34 61.43 3mgp n VAL 117 Cb 0.63 0.99 -0.13 0.00 -1.47 0.00 0.00 33.84 33.86 3mgp n VAL 117 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3mgp s THR 118 N -0.32 3.78 0.22 3.34 2.01 -1.26 -5.05 115.64 118.36 3mgp s THR 118 Ca 0.00 -0.36 -0.30 0.00 0.31 0.00 0.00 61.69 61.34 3mgp s THR 118 Cb 0.00 -2.73 -0.09 0.00 0.01 0.00 0.00 72.50 69.69 3mgp s THR 118 CO 0.00 0.40 1.16 0.27 -0.69 0.00 0.00 174.62 175.76 3mgp s ILE 119 N 1.39 3.54 0.28 1.82 -4.36 -1.26 -4.87 121.20 117.74 3mgp s ILE 119 Ca 0.05 1.39 0.06 0.00 -0.26 0.00 0.00 60.65 61.89 3mgp s ILE 119 Cb -0.15 -3.89 -0.06 0.00 1.25 0.00 0.00 42.46 39.62 3mgp s ILE 119 CO 0.00 0.27 -0.03 -0.04 0.24 0.00 0.00 174.94 175.38 3mgp s MET 120 N -0.76 1.55 0.45 0.37 -1.94 -1.26 -5.05 119.30 112.66 3mgp s MET 120 Ca 0.49 -1.80 0.17 0.00 -1.71 0.00 0.00 55.69 52.84 3mgp s MET 120 Cb -0.32 -1.04 1.11 0.00 2.01 0.00 0.00 34.83 36.59 3mgp s MET 120 CO 0.39 -0.02 1.94 -1.35 -0.01 0.00 0.00 175.02 175.97 3mgp h PRO 121 N 2.27 0.33 0.00 2.03 0.11 -2.00 -2.27 132.00 132.47 3mgp h PRO 121 Ca -0.40 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.63 3mgp h PRO 121 Cb 1.23 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 3mgp h PRO 121 CO 0.68 0.22 -0.28 1.57 -0.21 0.00 0.00 178.00 179.98 3mgp h LYS 122 N 0.34 0.00 -0.07 1.05 2.10 -1.98 -0.86 116.57 117.15 3mgp h LYS 122 Ca 0.34 0.00 -0.11 0.00 -2.00 0.00 0.00 60.65 58.87 3mgp h LYS 122 Cb 0.83 0.00 0.01 0.00 -0.90 0.00 0.00 32.23 32.17 3mgp h LYS 122 CO -0.09 0.28 -0.40 -0.44 -2.00 0.00 0.00 179.45 176.80 3mgp h ASP 123 N 0.00 0.47 -0.78 7.07 3.32 -1.76 0.12 116.42 124.86 3mgp h ASP 123 Ca -0.00 -0.66 -0.01 0.00 0.02 0.00 0.00 57.03 56.38 3mgp h ASP 123 Cb 0.56 -0.14 -0.04 0.00 0.22 0.00 0.00 39.33 39.93 3mgp h ASP 123 CO 0.04 1.06 0.44 0.40 -1.72 0.00 0.00 179.24 179.45 3mgp h ILE 124 N -0.08 1.23 -0.25 0.35 2.04 -1.34 -1.26 117.51 118.20 3mgp h ILE 124 Ca -0.03 -0.55 -0.14 0.00 1.00 0.00 0.00 64.86 65.14 3mgp h ILE 124 Cb 1.05 0.16 -0.00 0.00 -0.74 0.00 0.00 36.82 37.29 3mgp h ILE 124 CO 0.08 0.25 -0.39 1.56 0.00 0.00 0.00 178.15 179.65 3mgp h GLN 125 N 1.09 0.70 -0.21 2.37 4.20 -1.10 -1.95 115.11 120.21 3mgp h GLN 125 Ca 0.28 -0.42 0.01 0.00 0.06 0.00 0.00 58.65 58.58 3mgp h GLN 125 Cb 0.01 0.04 -0.02 0.00 0.30 0.00 0.00 27.48 27.81 3mgp h GLN 125 CO -0.05 1.04 0.10 1.25 -0.67 0.00 0.00 178.83 180.51 3mgp h LEU 126 N 0.43 0.15 0.18 1.46 5.85 -0.60 -1.55 115.31 121.24 3mgp h LEU 126 Ca 0.02 0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.76 3mgp h LEU 126 Cb 0.98 -0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.95 3mgp h LEU 126 CO 0.09 0.12 -0.53 0.00 -0.34 0.00 0.00 178.44 177.78 3mgp h ALA 127 N 1.11 -1.03 -0.69 1.25 0.00 -1.15 -1.36 119.26 117.39 3mgp h ALA 127 Ca 0.09 -0.13 0.05 0.00 0.00 0.00 0.00 54.91 54.92 3mgp h ALA 127 Cb 0.02 0.88 -0.04 0.00 0.00 0.00 0.00 17.79 18.65 3mgp h ALA 127 CO -0.06 -1.15 0.45 0.00 0.00 0.00 0.00 179.25 178.50 3mgp h ARG 128 N -0.80 0.75 -0.14 0.00 3.08 -1.32 0.35 114.38 116.31 3mgp h ARG 128 Ca -0.02 -0.05 -0.01 0.00 0.07 0.00 0.00 59.98 59.98 3mgp h ARG 128 Cb 0.78 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.66 3mgp h ARG 128 CO -0.25 0.50 0.05 -0.09 -1.07 0.00 0.00 179.97 179.11 3mgp h ARG 129 N 0.78 0.22 -0.21 0.04 9.65 -1.04 0.17 114.38 123.98 3mgp h ARG 129 Ca 0.28 -0.04 -0.15 0.00 -1.10 0.00 0.00 59.98 58.97 3mgp h ARG 129 Cb 0.14 -0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.68 3mgp h ARG 129 CO -0.09 0.33 -0.50 0.82 2.80 0.00 0.00 179.97 183.33 3mgp h ILE 130 N 0.06 1.31 0.00 1.20 2.04 -0.35 -1.87 117.51 119.90 3mgp h ILE 130 Ca 0.05 -1.72 0.00 0.00 1.00 0.00 0.00 64.86 64.19 3mgp h ILE 130 Cb 0.20 1.69 0.00 0.00 -0.74 0.00 0.00 36.82 37.96 3mgp h ILE 130 CO -0.00 0.54 0.00 0.54 0.00 0.00 0.00 178.15 179.22 3mgp n ARG 131 N -3.98 0.11 -1.00 2.37 1.74 0.12 -4.87 116.66 111.14 3mgp n ARG 131 Ca -0.03 0.57 0.00 0.00 -0.77 0.00 0.00 57.85 57.62 3mgp n ARG 131 Cb 0.57 -1.83 0.00 0.00 -1.02 0.00 0.00 32.46 30.19 3mgp n ARG 131 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3mgp n GLY 132 N -1.13 0.38 0.13 -0.13 0.00 -0.70 -4.95 105.19 98.78 3mgp n GLY 132 Ca -0.00 -1.09 -0.20 0.00 0.00 0.00 0.00 46.02 44.73 3mgp n GLY 132 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3mgp h GLU 133 N 0.01 0.25 0.00 1.61 5.08 -0.89 -3.36 114.58 117.28 3mgp h GLU 133 Ca 0.00 -0.42 -0.14 0.00 -1.00 0.00 0.00 59.36 57.80 3mgp h GLU 133 Cb 0.00 0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.38 3mgp h GLU 133 CO 0.00 1.14 -1.04 0.00 -1.00 0.00 0.00 179.01 178.11 3mgp h ARG 134 N 0.07 0.00 0.00 2.33 3.08 -1.60 -3.48 114.38 114.78 3mgp h ARG 134 Ca -0.40 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.65 3mgp h ARG 134 Cb 2.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.09 3mgp h ARG 134 CO 0.10 0.39 0.00 0.00 -1.07 0.00 0.00 179.97 179.39