#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgq s PRO 38 N 0.00 3.47 -0.35 1.97 0.04 -1.26 -5.11 135.00 133.77 3mgq s PRO 38 Ca 0.00 -0.53 -0.05 0.00 0.04 0.00 0.00 61.00 60.46 3mgq s PRO 38 Cb 0.00 -2.82 0.06 0.00 0.04 0.00 0.00 34.50 31.78 3mgq s PRO 38 CO 0.00 0.35 0.10 -1.58 0.04 0.00 0.00 177.00 175.91 3mgq s HIS 39 N -2.03 3.32 -0.12 0.56 2.46 -1.26 -5.09 115.29 113.13 3mgq s HIS 39 Ca 0.37 -1.73 0.00 0.00 0.47 0.00 0.00 55.06 54.16 3mgq s HIS 39 Cb -0.10 -2.45 -0.02 0.00 -0.13 0.00 0.00 32.58 29.89 3mgq s HIS 39 CO 0.31 -0.80 -0.13 1.03 -2.47 0.00 0.00 174.74 172.67 3mgq s ARG 40 N 1.32 3.33 0.37 2.88 0.52 -1.26 -5.12 118.95 120.98 3mgq s ARG 40 Ca -0.01 -0.69 -0.20 0.00 -0.52 0.00 0.00 55.73 54.31 3mgq s ARG 40 Cb -0.20 -2.61 -0.10 0.00 0.52 0.00 0.00 34.95 32.55 3mgq s ARG 40 CO 0.00 0.24 0.88 0.71 0.02 0.00 0.00 175.30 177.16 3mgq s TYR 41 N 0.27 3.43 0.59 -0.53 1.51 -1.26 -5.05 117.35 116.30 3mgq s TYR 41 Ca -0.10 1.53 -0.19 0.00 -1.01 0.00 0.00 57.07 57.30 3mgq s TYR 41 Cb -0.16 -2.77 -0.04 0.00 -0.11 0.00 0.00 41.96 38.89 3mgq s TYR 41 CO 0.05 0.04 1.25 1.03 -1.11 0.00 0.00 175.55 176.81 3mgq s ARG 42 N -2.82 2.97 0.26 -0.62 1.81 -1.26 -4.93 118.95 114.35 3mgq s ARG 42 Ca 0.56 1.95 -0.31 0.00 -1.72 0.00 0.00 55.73 56.22 3mgq s ARG 42 Cb -0.12 -2.00 -0.11 0.00 -0.45 0.00 0.00 34.95 32.26 3mgq s ARG 42 CO 0.17 -1.24 1.64 -2.14 -0.68 0.00 0.00 175.30 173.04 3mgq s PRO 43 N -3.22 4.13 0.00 3.54 0.02 -1.26 -2.31 135.00 135.90 3mgq s PRO 43 Ca 0.77 2.57 0.00 0.00 0.02 0.00 0.00 61.00 64.36 3mgq s PRO 43 Cb -0.34 -3.05 0.00 0.00 0.02 0.00 0.00 34.50 31.13 3mgq s PRO 43 CO 0.37 -0.67 0.00 0.41 -0.33 0.00 0.00 177.00 176.78 3mgq n GLY 44 N 2.88 2.85 0.15 0.52 0.00 -1.26 -4.93 105.19 105.40 3mgq n GLY 44 Ca 0.11 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.97 3mgq n GLY 44 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 173.32 172.48 3mgq h THR 45 N 0.00 1.39 -0.49 2.61 2.02 -1.83 0.38 112.91 117.00 3mgq h THR 45 Ca 0.00 -1.80 -0.11 0.00 0.77 0.00 0.00 66.41 65.27 3mgq h THR 45 Cb 0.00 2.26 -0.02 0.00 -1.74 0.00 0.00 68.15 68.65 3mgq h THR 45 CO 0.00 0.53 -0.14 0.58 0.37 0.00 0.00 175.52 176.86 3mgq h VAL 46 N 0.01 1.27 0.30 3.16 2.07 -1.92 -2.06 116.25 119.08 3mgq h VAL 46 Ca -0.03 -1.28 0.00 0.00 0.82 0.00 0.00 66.70 66.22 3mgq h VAL 46 Cb 1.08 1.04 -0.03 0.00 -1.52 0.00 0.00 31.29 31.86 3mgq h VAL 46 CO 0.09 0.44 -0.45 0.00 0.02 0.00 0.00 177.57 177.67 3mgq h ALA 47 N 1.01 -0.93 -0.85 1.67 0.00 -1.89 0.58 119.26 118.85 3mgq h ALA 47 Ca 0.12 -0.13 0.15 0.00 0.00 0.00 0.00 54.91 55.05 3mgq h ALA 47 Cb 0.68 0.70 -0.10 0.00 0.00 0.00 0.00 17.79 19.08 3mgq h ALA 47 CO 0.05 -1.07 0.43 -0.07 0.00 0.00 0.00 179.25 178.59 3mgq h LEU 48 N -0.81 0.51 -0.72 0.00 4.07 -0.89 -1.02 115.31 116.45 3mgq h LEU 48 Ca -0.02 0.09 -0.02 0.00 0.08 0.00 0.00 57.88 58.02 3mgq h LEU 48 Cb 0.76 0.02 -0.03 0.00 1.08 0.00 0.00 40.66 42.48 3mgq h LEU 48 CO -0.15 0.21 0.38 -0.09 -1.08 0.00 0.00 178.44 177.71 3mgq h ARG 49 N 0.61 1.02 -0.44 1.13 2.43 -0.87 -1.94 114.38 116.32 3mgq h ARG 49 Ca 0.47 -0.13 -0.06 0.00 -0.81 0.00 0.00 59.98 59.44 3mgq h ARG 49 Cb 0.67 -0.19 -0.02 0.00 -0.42 0.00 0.00 29.97 30.01 3mgq h ARG 49 CO -0.37 0.77 0.02 0.93 -1.51 0.00 0.00 179.97 179.81 3mgq h GLU 50 N 1.00 0.76 -0.15 0.20 5.08 -0.06 -1.70 114.58 119.72 3mgq h GLU 50 Ca 0.25 -0.23 0.04 0.00 -1.00 0.00 0.00 59.36 58.42 3mgq h GLU 50 Cb 0.06 -0.07 -0.04 0.00 0.50 0.00 0.00 28.75 29.19 3mgq h GLU 50 CO -0.04 0.82 -0.11 0.82 -1.00 0.00 0.00 179.01 179.50 3mgq h ILE 51 N 0.61 0.68 -0.90 3.13 2.04 -0.87 0.25 117.51 122.46 3mgq h ILE 51 Ca 0.13 0.00 0.03 0.00 1.00 0.00 0.00 64.86 66.02 3mgq h ILE 51 Cb 0.46 0.68 -0.05 0.00 -0.74 0.00 0.00 36.82 37.17 3mgq h ILE 51 CO 0.02 0.00 0.59 0.03 0.00 0.00 0.00 178.15 178.79 3mgq h ARG 52 N -0.11 1.10 0.37 2.37 3.08 -1.25 0.05 114.38 119.98 3mgq h ARG 52 Ca 0.09 -0.07 -0.02 0.00 0.07 0.00 0.00 59.98 60.06 3mgq h ARG 52 Cb 0.25 -0.25 0.00 0.00 0.08 0.00 0.00 29.97 30.06 3mgq h ARG 52 CO -0.22 0.73 -0.18 -0.09 -1.07 0.00 0.00 179.97 179.14 3mgq h ARG 53 N 1.13 -0.48 0.00 0.04 2.43 -0.43 -3.05 114.38 114.02 3mgq h ARG 53 Ca 0.35 0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.53 3mgq h ARG 53 Cb 0.01 0.11 -0.00 0.00 -0.42 0.00 0.00 29.97 29.66 3mgq h ARG 53 CO -0.10 -0.19 -0.13 1.88 -1.51 0.00 0.00 179.97 179.92 3mgq h TYR 54 N -0.76 0.00 0.00 2.20 -1.99 -0.09 -2.38 116.97 113.95 3mgq h TYR 54 Ca -0.05 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.68 3mgq h TYR 54 Cb 0.51 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.24 3mgq h TYR 54 CO 0.01 0.13 -0.02 1.96 -0.00 0.00 0.00 178.16 180.24 3mgq h GLN 55 N 0.00 0.00 0.00 4.88 4.20 -1.06 -3.23 115.11 119.90 3mgq h GLN 55 Ca -0.00 0.00 -0.03 0.00 0.06 0.00 0.00 58.65 58.68 3mgq h GLN 55 Cb 0.74 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.52 3mgq h GLN 55 CO 0.02 0.00 -0.82 -0.22 -0.67 0.00 0.00 178.83 177.13 3mgq h LYS 56 N 0.00 0.00 -5.86 1.46 3.64 -1.31 -3.48 116.57 111.02 3mgq h LYS 56 Ca 0.00 0.00 -0.59 0.00 -1.27 0.00 0.00 60.65 58.79 3mgq h LYS 56 Cb 0.80 0.00 -0.06 0.00 -0.41 0.00 0.00 32.23 32.56 3mgq h LYS 56 CO 0.00 0.06 -0.35 -1.54 -2.27 0.00 0.00 179.45 175.35 3mgq s SER 57 N -5.64 4.58 0.00 4.20 1.04 -1.19 -5.07 113.70 111.62 3mgq s SER 57 Ca 0.01 -1.24 0.00 0.00 0.48 0.00 0.00 55.95 55.20 3mgq s SER 57 Cb 0.08 0.27 0.00 0.00 0.10 0.00 0.00 66.02 66.48 3mgq s SER 57 CO 0.77 -0.99 0.45 0.35 0.98 0.00 0.00 173.24 174.80 3mgq n THR 58 N -1.64 0.18 -2.09 2.02 -2.24 -1.26 -4.97 114.28 104.28 3mgq n THR 58 Ca -0.03 -0.25 -0.36 0.00 -2.27 0.00 0.00 64.05 61.14 3mgq n THR 58 Cb 0.64 1.19 0.02 0.00 -2.10 0.00 0.00 70.33 70.09 3mgq n THR 58 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 3mgq s GLU 59 N -0.18 3.14 0.63 -0.78 1.03 -1.26 -4.96 118.70 116.32 3mgq s GLU 59 Ca 0.00 1.78 -0.17 0.00 0.03 0.00 0.00 54.97 56.61 3mgq s GLU 59 Cb 0.00 -2.00 -0.02 0.00 -0.80 0.00 0.00 34.13 31.32 3mgq s GLU 59 CO 0.00 -1.06 1.18 -0.51 -1.33 0.00 0.00 175.26 173.54 3mgq s LEU 60 N -3.90 3.55 -0.00 1.83 1.43 -1.26 -4.96 118.68 115.37 3mgq s LEU 60 Ca 0.75 2.27 0.06 0.00 -1.03 0.00 0.00 54.13 56.18 3mgq s LEU 60 Cb -0.29 -4.58 -0.08 0.00 0.03 0.00 0.00 46.19 41.27 3mgq s LEU 60 CO 0.32 -1.69 0.20 0.18 0.23 0.00 0.00 176.35 175.58 3mgq n LEU 61 N -1.96 0.14 -4.87 1.79 4.77 -1.26 -4.93 117.00 110.68 3mgq n LEU 61 Ca 0.13 -0.26 -0.32 0.00 -0.03 0.00 0.00 56.01 55.52 3mgq n LEU 61 Cb 0.50 0.00 -0.05 0.00 -2.33 0.00 0.00 43.42 41.54 3mgq n LEU 61 CO 0.45 0.04 0.22 -0.63 -1.33 0.00 0.00 177.39 176.14 3mgq s ILE 62 N -1.98 4.92 0.09 -0.08 1.01 -1.26 -5.07 121.20 118.84 3mgq s ILE 62 Ca 0.00 0.53 -0.29 0.00 0.00 0.00 0.00 60.65 60.89 3mgq s ILE 62 Cb 0.04 -3.63 -0.06 0.00 0.01 0.00 0.00 42.46 38.82 3mgq s ILE 62 CO 0.25 -0.02 0.93 -0.13 0.00 0.00 0.00 174.94 175.97 3mgq s ARG 63 N -2.68 4.66 0.20 2.79 0.52 -1.26 -4.96 118.95 118.22 3mgq s ARG 63 Ca 0.46 1.39 -0.13 0.00 -0.52 0.00 0.00 55.73 56.93 3mgq s ARG 63 Cb -0.12 -3.38 0.22 0.00 0.52 0.00 0.00 34.95 32.19 3mgq s ARG 63 CO 0.21 0.21 1.66 -0.22 0.02 0.00 0.00 175.30 177.18 3mgq h LYS 64 N 5.66 0.06 -0.14 3.54 3.64 -1.98 -3.01 116.57 124.34 3mgq h LYS 64 Ca -0.43 -0.00 -0.06 0.00 -1.27 0.00 0.00 60.65 58.88 3mgq h LYS 64 Cb 1.21 -0.01 -0.00 0.00 -0.41 0.00 0.00 32.23 33.01 3mgq h LYS 64 CO 0.72 0.04 -0.16 1.25 -2.27 0.00 0.00 179.45 179.03 3mgq h LEU 65 N 0.07 0.39 -1.07 5.20 5.85 -1.99 -0.97 115.31 122.79 3mgq h LEU 65 Ca 0.27 -0.50 0.07 0.00 0.84 0.00 0.00 57.88 58.57 3mgq h LEU 65 Cb 0.43 -0.11 -0.07 0.00 0.37 0.00 0.00 40.66 41.28 3mgq h LEU 65 CO -0.51 0.81 0.62 -0.65 -0.34 0.00 0.00 178.44 178.38 3mgq h PRO 66 N -0.02 1.06 0.03 5.25 0.11 -1.98 0.84 132.00 137.28 3mgq h PRO 66 Ca 0.02 -0.06 -0.00 0.00 0.11 0.00 0.00 66.00 66.06 3mgq h PRO 66 Cb 0.71 -0.24 0.00 0.00 0.11 0.00 0.00 31.00 31.58 3mgq h PRO 66 CO 0.04 0.70 -0.01 0.35 -0.21 0.00 0.00 178.00 178.87 3mgq h PHE 67 N 1.09 -0.03 -0.26 0.65 3.57 -1.38 -2.14 116.94 118.44 3mgq h PHE 67 Ca 0.43 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.98 3mgq h PHE 67 Cb 0.23 0.01 -0.06 0.00 2.79 0.00 0.00 35.95 38.93 3mgq h PHE 67 CO -0.00 0.11 -0.11 0.37 -2.23 0.00 0.00 178.31 176.45 3mgq h GLN 68 N -0.17 -0.06 -0.46 1.11 4.15 -0.43 -1.07 115.11 118.17 3mgq h GLN 68 Ca -0.00 0.00 0.09 0.00 0.77 0.00 0.00 58.65 59.51 3mgq h GLN 68 Cb 0.16 0.01 -0.10 0.00 0.21 0.00 0.00 27.48 27.77 3mgq h GLN 68 CO 0.01 -0.04 -0.27 0.00 -1.93 0.00 0.00 178.83 176.60 3mgq h ARG 69 N -0.06 -0.16 -0.78 1.69 3.08 -0.74 -1.40 114.38 116.01 3mgq h ARG 69 Ca 0.13 0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.21 3mgq h ARG 69 Cb 0.27 0.04 -0.04 0.00 0.08 0.00 0.00 29.97 30.31 3mgq h ARG 69 CO -0.30 -0.11 0.50 1.25 -1.07 0.00 0.00 179.97 180.24 3mgq h LEU 70 N -0.17 0.85 -0.22 3.04 5.85 -0.72 0.35 115.31 124.30 3mgq h LEU 70 Ca 0.21 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.92 3mgq h LEU 70 Cb 0.50 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.32 3mgq h LEU 70 CO -0.56 0.60 0.14 0.58 -0.34 0.00 0.00 178.44 178.86 3mgq h VAL 71 N 1.01 1.04 -0.59 1.05 2.07 -0.79 -0.30 116.25 119.73 3mgq h VAL 71 Ca 0.30 -0.10 -0.09 0.00 0.82 0.00 0.00 66.70 67.63 3mgq h VAL 71 Cb -0.05 0.73 -0.02 0.00 -1.52 0.00 0.00 31.29 30.43 3mgq h VAL 71 CO -0.09 0.05 0.02 0.03 0.02 0.00 0.00 177.57 177.60 3mgq h ARG 72 N 0.28 1.02 -0.33 1.57 3.08 -0.70 -1.15 114.38 118.14 3mgq h ARG 72 Ca 0.08 -0.30 -0.01 0.00 0.07 0.00 0.00 59.98 59.83 3mgq h ARG 72 Cb -0.02 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 29.91 3mgq h ARG 72 CO -0.03 0.98 0.19 1.49 -1.07 0.00 0.00 179.97 181.53 3mgq h GLU 73 N 0.94 0.46 -0.41 0.04 4.81 -0.01 -1.58 114.58 118.83 3mgq h GLU 73 Ca 0.17 -0.05 -0.14 0.00 -0.13 0.00 0.00 59.36 59.21 3mgq h GLU 73 Cb 0.52 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.80 3mgq h GLU 73 CO 0.03 0.38 -0.30 0.82 -0.73 0.00 0.00 179.01 179.21 3mgq h ILE 74 N 0.42 1.27 -0.34 2.32 2.04 -0.89 -3.03 117.51 119.30 3mgq h ILE 74 Ca 0.12 -1.47 -0.06 0.00 1.00 0.00 0.00 64.86 64.45 3mgq h ILE 74 Cb 0.05 1.27 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 3mgq h ILE 74 CO -0.02 0.49 -0.04 0.00 0.00 0.00 0.00 178.15 178.59 3mgq h ALA 75 N 0.88 1.30 -0.46 1.87 0.00 -1.10 -3.14 119.26 118.61 3mgq h ALA 75 Ca 0.08 -0.23 0.12 0.00 0.00 0.00 0.00 54.91 54.88 3mgq h ALA 75 Cb 0.87 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 3mgq h ALA 75 CO 0.08 0.47 0.33 0.37 0.00 0.00 0.00 179.25 180.49 3mgq h GLN 76 N 0.51 0.09 0.00 0.00 5.75 -1.15 0.22 115.11 120.53 3mgq h GLN 76 Ca 0.10 -0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.60 3mgq h GLN 76 Cb 0.39 -0.02 0.00 0.00 1.07 0.00 0.00 27.48 28.92 3mgq h GLN 76 CO 0.02 0.06 0.00 -0.25 -2.65 0.00 0.00 178.83 176.01 3mgq n ASP 77 N -4.43 0.00 -0.04 -0.69 10.43 -1.19 -3.25 116.55 117.38 3mgq n ASP 77 Ca 0.08 0.21 -0.01 0.00 2.57 0.00 0.00 54.79 57.65 3mgq n ASP 77 Cb 0.47 -0.39 -0.12 0.00 1.84 0.00 0.00 41.12 42.93 3mgq n ASP 77 CO 0.00 0.00 0.00 0.49 -1.07 0.00 0.00 177.20 176.62 3mgq n PHE 78 N -1.39 0.00 -3.64 1.24 0.99 0.70 -5.03 117.46 110.34 3mgq n PHE 78 Ca 0.08 0.00 -0.05 0.00 -0.00 0.00 0.00 57.45 57.49 3mgq n PHE 78 Cb 0.22 -0.56 -0.07 0.00 -1.00 0.00 0.00 39.48 38.07 3mgq n PHE 78 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.76 176.97 3mgq s LYS 79 N -2.68 0.32 0.33 -1.08 2.20 -0.78 -5.16 119.74 112.89 3mgq s LYS 79 Ca -0.07 0.44 -0.04 0.00 -0.36 0.00 0.00 55.97 55.95 3mgq s LYS 79 Cb 0.07 0.13 -0.05 0.00 -1.51 0.00 0.00 37.83 36.47 3mgq s LYS 79 CO 0.62 -0.05 0.59 0.95 -0.36 0.00 0.00 175.35 177.10 3mgq s THR 80 N 0.55 5.02 -0.90 3.43 -4.23 -1.26 -4.04 115.64 114.22 3mgq s THR 80 Ca -0.00 -0.03 -0.07 0.00 -1.18 0.00 0.00 61.69 60.40 3mgq s THR 80 Cb -0.04 -3.78 0.00 0.00 1.34 0.00 0.00 72.50 70.01 3mgq s THR 80 CO -0.11 -0.46 0.68 -0.67 -0.54 0.00 0.00 174.62 173.52 3mgq n ASP 81 N -1.33 -5.75 -4.66 3.99 2.03 -1.26 -4.98 116.55 104.59 3mgq n ASP 81 Ca -0.02 -0.75 -0.32 0.00 0.52 0.00 0.00 54.79 54.21 3mgq n ASP 81 Cb 0.55 -3.09 -0.09 0.00 -0.72 0.00 0.00 41.12 37.77 3mgq n ASP 81 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 3mgq s LEU 82 N -5.20 3.42 0.29 -2.67 1.43 -1.26 -5.12 118.68 109.56 3mgq s LEU 82 Ca 0.14 -0.05 0.10 0.00 -1.03 0.00 0.00 54.13 53.29 3mgq s LEU 82 Cb -0.06 -1.97 -0.05 0.00 0.03 0.00 0.00 46.19 44.15 3mgq s LEU 82 CO 0.85 0.28 -0.04 -0.13 0.23 0.00 0.00 176.35 177.54 3mgq s ARG 83 N -1.54 2.10 -0.06 1.70 0.52 -1.26 -5.11 118.95 115.30 3mgq s ARG 83 Ca 0.19 -1.58 -0.00 0.00 -0.52 0.00 0.00 55.73 53.82 3mgq s ARG 83 Cb -0.11 -2.01 0.02 0.00 0.52 0.00 0.00 34.95 33.37 3mgq s ARG 83 CO 0.10 0.29 -0.03 -0.06 0.02 0.00 0.00 175.30 175.62 3mgq s PHE 84 N -2.42 0.78 0.44 -0.53 0.40 -1.26 -5.12 117.98 110.27 3mgq s PHE 84 Ca 0.32 -0.24 -0.25 0.00 -0.60 0.00 0.00 56.93 56.16 3mgq s PHE 84 Cb -0.04 -0.76 -0.09 0.00 0.51 0.00 0.00 43.02 42.63 3mgq s PHE 84 CO 0.19 -0.27 1.37 1.04 0.70 0.00 0.00 175.22 178.25 3mgq n GLN 85 N 4.55 2.15 0.09 0.44 6.02 -1.26 -4.87 117.38 124.50 3mgq n GLN 85 Ca -0.17 0.76 0.03 0.00 -0.01 0.00 0.00 57.00 57.62 3mgq n GLN 85 Cb 0.50 -2.54 0.41 0.00 1.02 0.00 0.00 30.24 29.64 3mgq n GLN 85 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 3mgq h SER 86 N 2.24 0.30 0.66 1.08 4.64 -2.01 -0.22 113.55 120.25 3mgq h SER 86 Ca -0.50 -0.04 -0.06 0.00 -0.47 0.00 0.00 61.79 60.72 3mgq h SER 86 Cb 1.28 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 63.28 3mgq h SER 86 CO 0.61 0.36 -0.31 0.77 -0.87 0.00 0.00 176.83 177.39 3mgq h SER 87 N 0.33 0.00 -0.41 4.97 4.64 -1.99 -2.10 113.55 118.99 3mgq h SER 87 Ca 0.08 0.00 -0.08 0.00 -0.47 0.00 0.00 61.79 61.31 3mgq h SER 87 Cb 0.22 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.29 3mgq h SER 87 CO 0.00 0.31 -0.04 0.00 -0.87 0.00 0.00 176.83 176.23 3mgq h ALA 88 N 1.69 1.03 -0.11 5.18 0.00 -1.38 -0.08 119.26 125.58 3mgq h ALA 88 Ca -0.00 -0.29 -0.08 0.00 0.00 0.00 0.00 54.91 54.54 3mgq h ALA 88 Cb 0.72 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.32 3mgq h ALA 88 CO 0.04 0.60 -0.24 0.28 0.00 0.00 0.00 179.25 179.92 3mgq h VAL 89 N 0.76 1.38 -0.48 0.00 2.07 -1.41 -2.78 116.25 115.79 3mgq h VAL 89 Ca 0.14 -1.53 0.10 0.00 0.82 0.00 0.00 66.70 66.22 3mgq h VAL 89 Cb 0.52 2.10 -0.10 0.00 -1.52 0.00 0.00 31.29 32.28 3mgq h VAL 89 CO 0.03 0.45 -0.22 0.24 0.02 0.00 0.00 177.57 178.08 3mgq h MET 90 N -0.07 -0.11 -0.11 1.57 2.86 -1.30 -0.27 114.93 117.51 3mgq h MET 90 Ca 0.00 0.01 0.04 0.00 -2.06 0.00 0.00 59.70 57.69 3mgq h MET 90 Cb 0.84 0.03 -0.06 0.00 0.06 0.00 0.00 31.60 32.47 3mgq h MET 90 CO 0.05 -0.08 -0.26 0.00 1.06 0.00 0.00 176.91 177.69 3mgq h ALA 91 N 1.20 -0.27 -0.57 6.32 0.00 -1.02 -0.05 119.26 124.86 3mgq h ALA 91 Ca 0.23 0.03 0.14 0.00 0.00 0.00 0.00 54.91 55.31 3mgq h ALA 91 Cb 0.47 0.49 -0.03 0.00 0.00 0.00 0.00 17.79 18.72 3mgq h ALA 91 CO -0.56 -0.73 0.40 -0.07 0.00 0.00 0.00 179.25 178.29 3mgq h LEU 92 N -0.34 0.12 0.01 0.00 3.38 -1.02 0.31 115.31 117.77 3mgq h LEU 92 Ca 0.09 0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.98 3mgq h LEU 92 Cb 0.48 -0.02 0.01 0.00 0.09 0.00 0.00 40.66 41.22 3mgq h LEU 92 CO -0.30 0.07 -0.37 -0.61 0.09 0.00 0.00 178.44 177.31 3mgq h GLN 93 N 0.13 0.23 -0.98 1.13 4.15 0.66 -0.69 115.11 119.75 3mgq h GLN 93 Ca 0.27 -0.26 0.10 0.00 0.77 0.00 0.00 58.65 59.53 3mgq h GLN 93 Cb 0.90 0.08 -0.07 0.00 0.21 0.00 0.00 27.48 28.60 3mgq h GLN 93 CO -0.03 1.00 0.63 0.93 -1.93 0.00 0.00 178.83 179.42 3mgq h GLU 94 N -0.42 1.01 0.04 1.69 4.39 -0.55 0.21 114.58 120.94 3mgq h GLU 94 Ca -0.05 -0.06 -0.24 0.00 0.34 0.00 0.00 59.36 59.35 3mgq h GLU 94 Cb 1.14 -0.23 0.01 0.00 -0.10 0.00 0.00 28.75 29.57 3mgq h GLU 94 CO 0.07 0.67 -1.03 0.00 -1.16 0.00 0.00 179.01 177.56 3mgq h ALA 95 N 1.51 0.28 -0.15 3.43 0.00 -0.93 -2.20 119.26 121.19 3mgq h ALA 95 Ca 0.46 -0.75 -0.05 0.00 0.00 0.00 0.00 54.91 54.57 3mgq h ALA 95 Cb 0.36 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.14 3mgq h ALA 95 CO -0.21 0.84 -0.09 0.77 0.00 0.00 0.00 179.25 180.55 3mgq h SER 96 N 0.20 0.35 -0.24 0.00 0.02 -0.33 -2.13 113.55 111.42 3mgq h SER 96 Ca -0.10 -0.43 -0.18 0.00 -0.84 0.00 0.00 61.79 60.25 3mgq h SER 96 Cb 1.68 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.13 3mgq h SER 96 CO 0.18 0.70 -0.54 -0.33 -1.14 0.00 0.00 176.83 175.70 3mgq h GLU 97 N -0.00 0.78 -0.78 3.45 5.08 -0.67 -1.57 114.58 120.86 3mgq h GLU 97 Ca 0.03 -0.53 0.16 0.00 -1.00 0.00 0.00 59.36 58.02 3mgq h GLU 97 Cb 0.58 0.07 -0.10 0.00 0.50 0.00 0.00 28.75 29.80 3mgq h GLU 97 CO 0.03 1.15 0.31 0.00 -1.00 0.00 0.00 179.01 179.50 3mgq h ALA 98 N 0.63 1.12 -0.43 3.43 0.00 -1.45 -0.64 119.26 121.92 3mgq h ALA 98 Ca -0.00 0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.92 3mgq h ALA 98 Cb 1.15 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.03 3mgq h ALA 98 CO 0.12 -0.23 -0.20 -0.92 0.00 0.00 0.00 179.25 178.02 3mgq h TYR 99 N 0.43 0.96 0.05 0.00 3.20 -0.81 -1.75 116.97 119.05 3mgq h TYR 99 Ca 0.44 -0.22 -0.23 0.00 3.14 0.00 0.00 58.73 61.86 3mgq h TYR 99 Cb 0.70 -0.23 0.02 0.00 1.54 0.00 0.00 36.73 38.76 3mgq h TYR 99 CO -0.17 0.97 -0.93 -0.07 -1.64 0.00 0.00 178.16 176.32 3mgq h LEU 100 N 0.74 0.73 -0.42 2.82 3.38 -0.76 -1.77 115.31 120.05 3mgq h LEU 100 Ca 0.11 -0.79 0.08 0.00 0.09 0.00 0.00 57.88 57.37 3mgq h LEU 100 Cb 0.73 -0.23 -0.08 0.00 0.09 0.00 0.00 40.66 41.17 3mgq h LEU 100 CO 0.06 1.44 -0.12 0.58 0.09 0.00 0.00 178.44 180.49 3mgq h VAL 101 N 0.12 0.56 -0.38 1.22 2.07 -1.10 0.31 116.25 119.05 3mgq h VAL 101 Ca -0.13 0.00 -0.10 0.00 0.82 0.00 0.00 66.70 67.29 3mgq h VAL 101 Cb 1.63 0.56 -0.02 0.00 -1.52 0.00 0.00 31.29 31.94 3mgq h VAL 101 CO 0.18 0.00 -0.16 0.00 0.02 0.00 0.00 177.57 177.61 3mgq h ALA 102 N 1.38 1.02 -0.73 1.67 0.00 -1.24 -1.48 119.26 119.87 3mgq h ALA 102 Ca 0.20 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.75 3mgq h ALA 102 Cb 0.32 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 3mgq h ALA 102 CO -0.44 0.59 0.32 1.25 0.00 0.00 0.00 179.25 180.97 3mgq h LEU 103 N 0.62 0.98 -0.79 0.00 5.85 -0.52 -1.61 115.31 119.84 3mgq h LEU 103 Ca 0.10 -0.13 -0.06 0.00 0.84 0.00 0.00 57.88 58.63 3mgq h LEU 103 Cb 0.62 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 3mgq h LEU 103 CO 0.04 0.85 0.22 -0.26 -0.34 0.00 0.00 178.44 178.95 3mgq h PHE 104 N 1.05 1.17 -0.29 1.25 -1.00 0.05 0.35 116.94 119.53 3mgq h PHE 104 Ca 0.25 -0.12 0.07 0.00 2.81 0.00 0.00 57.97 60.98 3mgq h PHE 104 Cb 0.16 -0.34 -0.07 0.00 3.61 0.00 0.00 35.95 39.31 3mgq h PHE 104 CO 0.01 0.93 -0.16 0.93 -1.61 0.00 0.00 178.31 178.41 3mgq h GLU 105 N 1.08 -0.12 -0.29 1.51 5.08 -0.62 0.10 114.58 121.33 3mgq h GLU 105 Ca 0.23 0.01 -0.13 0.00 -1.00 0.00 0.00 59.36 58.47 3mgq h GLU 105 Cb 0.31 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3mgq h GLU 105 CO -0.01 -0.08 -0.36 -0.44 -1.00 0.00 0.00 179.01 177.12 3mgq h ASP 106 N -0.12 0.68 -0.88 1.42 5.19 -0.97 -2.48 116.42 119.26 3mgq h ASP 106 Ca 0.15 -0.29 0.00 0.00 -0.62 0.00 0.00 57.03 56.28 3mgq h ASP 106 Cb 0.35 -0.19 -0.04 0.00 0.18 0.00 0.00 39.33 39.63 3mgq h ASP 106 CO -0.37 0.98 0.56 0.74 -3.12 0.00 0.00 179.24 178.03 3mgq h THR 107 N 0.54 1.23 -0.35 0.35 2.02 0.17 -1.94 112.91 114.93 3mgq h THR 107 Ca 0.05 -0.46 -0.05 0.00 0.77 0.00 0.00 66.41 66.73 3mgq h THR 107 Cb 0.87 -0.04 -0.01 0.00 -1.74 0.00 0.00 68.15 67.23 3mgq h THR 107 CO 0.08 0.23 0.04 -1.13 0.37 0.00 0.00 175.52 175.11 3mgq h ASN 108 N 1.20 0.58 -0.98 4.18 -1.24 -0.43 -1.06 115.58 117.83 3mgq h ASN 108 Ca 0.32 -0.28 0.12 0.00 0.71 0.00 0.00 56.30 57.17 3mgq h ASN 108 Cb -0.10 -0.15 -0.08 0.00 0.73 0.00 0.00 38.32 38.71 3mgq h ASN 108 CO -0.07 0.71 0.62 -0.07 -1.29 0.00 0.00 177.43 177.34 3mgq h LEU 109 N 0.43 0.88 -0.57 0.34 3.38 -1.25 -1.29 115.31 117.23 3mgq h LEU 109 Ca 0.11 0.04 -0.08 0.00 0.09 0.00 0.00 57.88 58.04 3mgq h LEU 109 Cb 0.39 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 40.98 3mgq h LEU 109 CO 0.01 0.47 0.06 0.00 0.09 0.00 0.00 178.44 179.08 3mgq h ALA 111 N 0.99 -0.09 -0.97 0.00 0.00 -0.89 -2.82 119.26 115.48 3mgq h ALA 111 Ca 0.17 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.09 3mgq h ALA 111 Cb 0.46 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.24 3mgq h ALA 111 CO 0.02 -0.55 0.64 0.82 0.00 0.00 0.00 179.25 180.17 3mgq h ILE 112 N -0.10 1.19 -0.12 0.00 2.04 -1.04 0.25 117.51 119.74 3mgq h ILE 112 Ca -0.00 -0.43 0.02 0.00 1.00 0.00 0.00 64.86 65.44 3mgq h ILE 112 Cb 0.08 -0.18 -0.01 0.00 -0.74 0.00 0.00 36.82 35.98 3mgq h ILE 112 CO 0.00 0.23 0.08 -0.74 0.00 0.00 0.00 178.15 177.72 3mgq h HIS 113 N 1.26 0.08 -0.33 1.37 2.76 -1.09 0.24 115.15 119.44 3mgq h HIS 113 Ca 0.38 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.55 3mgq h HIS 113 Cb -0.04 -0.03 0.00 0.00 1.55 0.00 0.00 27.41 28.89 3mgq h HIS 113 CO -0.00 0.05 0.00 0.00 -1.30 0.00 0.00 177.93 176.68 3mgq n ALA 114 N -2.54 2.82 -1.70 5.26 0.00 0.81 -4.89 120.51 120.28 3mgq n ALA 114 Ca -0.01 -0.80 -0.16 0.00 0.00 0.00 0.00 53.44 52.48 3mgq n ALA 114 Cb 0.14 -1.02 -0.05 0.00 0.00 0.00 0.00 19.45 18.52 3mgq n ALA 114 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3mgq n LYS 115 N 0.45 -1.13 -3.53 0.00 5.02 0.85 -5.00 118.16 114.82 3mgq n LYS 115 Ca 0.13 0.96 -0.21 0.00 -2.02 0.00 0.00 58.31 57.18 3mgq n LYS 115 Cb 0.52 -5.18 -0.03 0.00 -0.02 0.00 0.00 35.03 30.32 3mgq n LYS 115 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3mgq s ARG 116 N -3.74 2.54 -0.01 1.97 0.52 -0.73 -4.99 118.95 114.51 3mgq s ARG 116 Ca 0.00 -1.53 0.01 0.00 -0.52 0.00 0.00 55.73 53.69 3mgq s ARG 116 Cb 0.00 -2.39 0.02 0.00 0.52 0.00 0.00 34.95 33.10 3mgq s ARG 116 CO 0.00 -0.21 0.82 1.33 0.02 0.00 0.00 175.30 177.26 3mgq n VAL 117 N -1.58 0.63 -4.43 3.52 0.24 -1.26 -3.43 118.33 112.03 3mgq n VAL 117 Ca 0.04 -0.66 -0.33 0.00 -2.04 0.00 0.00 64.34 61.34 3mgq n VAL 117 Cb 0.62 0.64 -0.15 0.00 -1.47 0.00 0.00 33.84 33.47 3mgq n VAL 117 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3mgq s THR 118 N -0.70 2.74 0.39 3.34 2.01 -1.26 -5.05 115.64 117.10 3mgq s THR 118 Ca 0.02 -0.74 -0.25 0.00 0.31 0.00 0.00 61.69 61.04 3mgq s THR 118 Cb 0.02 -2.17 -0.09 0.00 0.01 0.00 0.00 72.50 70.27 3mgq s THR 118 CO 0.00 0.51 1.10 0.27 -0.69 0.00 0.00 174.62 175.80 3mgq s ILE 119 N 0.90 3.50 0.07 1.82 -4.36 -1.26 -4.84 121.20 117.03 3mgq s ILE 119 Ca -0.03 1.21 0.00 0.00 -0.26 0.00 0.00 60.65 61.57 3mgq s ILE 119 Cb -0.15 -3.66 -0.04 0.00 1.25 0.00 0.00 42.46 39.86 3mgq s ILE 119 CO -0.01 0.07 -0.04 -0.04 0.24 0.00 0.00 174.94 175.15 3mgq s MET 120 N -2.34 0.71 0.49 0.37 -1.94 -1.26 -5.03 119.30 110.30 3mgq s MET 120 Ca 0.57 -1.27 0.27 0.00 -1.71 0.00 0.00 55.69 53.54 3mgq s MET 120 Cb -0.26 0.03 1.34 0.00 2.01 0.00 0.00 34.83 37.96 3mgq s MET 120 CO 0.32 -0.07 1.87 -1.35 -0.01 0.00 0.00 175.02 175.78 3mgq h PRO 121 N 3.07 0.14 0.00 2.03 0.11 -2.00 0.46 132.00 135.81 3mgq h PRO 121 Ca -0.35 -0.01 -0.08 0.00 0.11 0.00 0.00 66.00 65.68 3mgq h PRO 121 Cb 1.15 -0.03 -0.01 0.00 0.11 0.00 0.00 31.00 32.22 3mgq h PRO 121 CO 0.65 0.09 -0.38 1.57 -0.21 0.00 0.00 178.00 179.73 3mgq h LYS 122 N 0.14 0.00 0.43 1.05 2.10 -1.98 -1.02 116.57 117.30 3mgq h LYS 122 Ca 0.45 0.00 -0.02 0.00 -2.00 0.00 0.00 60.65 59.08 3mgq h LYS 122 Cb 1.55 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.88 3mgq h LYS 122 CO -0.08 0.38 -0.21 -0.44 -2.00 0.00 0.00 179.45 177.10 3mgq h ASP 123 N 0.00 -0.49 -0.91 7.07 3.32 -0.41 0.49 116.42 125.48 3mgq h ASP 123 Ca -0.00 -0.11 0.20 0.00 0.02 0.00 0.00 57.03 57.14 3mgq h ASP 123 Cb 0.69 0.13 -0.11 0.00 0.22 0.00 0.00 39.33 40.25 3mgq h ASP 123 CO 0.05 -0.11 0.46 0.40 -1.72 0.00 0.00 179.24 178.32 3mgq h ILE 124 N -0.93 0.59 -0.59 0.35 2.04 -1.44 0.09 117.51 117.62 3mgq h ILE 124 Ca -0.06 -0.19 -0.03 0.00 1.00 0.00 0.00 64.86 65.59 3mgq h ILE 124 Cb 0.57 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 36.62 3mgq h ILE 124 CO 0.10 0.10 0.25 1.56 0.00 0.00 0.00 178.15 180.16 3mgq h GLN 125 N 0.54 0.87 -0.00 2.37 4.20 -1.00 -1.21 115.11 120.88 3mgq h GLN 125 Ca 0.54 -0.15 -0.22 0.00 0.06 0.00 0.00 58.65 58.88 3mgq h GLN 125 Cb 0.93 -0.15 0.00 0.00 0.30 0.00 0.00 27.48 28.57 3mgq h GLN 125 CO -0.45 0.73 -0.94 1.25 -0.67 0.00 0.00 178.83 178.75 3mgq h LEU 126 N 0.81 0.53 -0.13 1.46 5.85 0.72 -2.27 115.31 122.29 3mgq h LEU 126 Ca 0.20 -0.42 0.04 0.00 0.84 0.00 0.00 57.88 58.53 3mgq h LEU 126 Cb 0.17 -0.16 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 3mgq h LEU 126 CO -0.02 1.22 -0.12 0.00 -0.34 0.00 0.00 178.44 179.18 3mgq h ALA 127 N 0.74 -0.04 -0.19 1.25 0.00 -0.84 -1.86 119.26 118.33 3mgq h ALA 127 Ca -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 54.81 3mgq h ALA 127 Cb 1.57 0.26 -0.01 0.00 0.00 0.00 0.00 17.79 19.61 3mgq h ALA 127 CO 0.16 -0.58 -0.20 0.00 0.00 0.00 0.00 179.25 178.63 3mgq h ARG 128 N -0.15 0.33 -0.07 0.00 3.08 -1.10 0.11 114.38 116.58 3mgq h ARG 128 Ca 0.09 -0.10 -0.02 0.00 0.07 0.00 0.00 59.98 60.01 3mgq h ARG 128 Cb 0.28 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.29 3mgq h ARG 128 CO -0.22 0.53 -0.04 -0.09 -1.07 0.00 0.00 179.97 179.09 3mgq h ARG 129 N 0.30 0.15 -0.46 0.04 9.65 -1.25 0.96 114.38 123.77 3mgq h ARG 129 Ca 0.05 -0.07 -0.06 0.00 -1.10 0.00 0.00 59.98 58.80 3mgq h ARG 129 Cb 0.54 -0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 29.09 3mgq h ARG 129 CO 0.04 0.53 0.03 0.82 2.80 0.00 0.00 179.97 184.18 3mgq h ILE 130 N -0.23 1.23 0.00 1.20 2.04 -1.02 -0.74 117.51 119.99 3mgq h ILE 130 Ca 0.02 -0.91 -0.00 0.00 1.00 0.00 0.00 64.86 64.96 3mgq h ILE 130 Cb 0.48 0.85 -0.00 0.00 -0.74 0.00 0.00 36.82 37.41 3mgq h ILE 130 CO 0.01 0.32 -0.02 0.03 0.00 0.00 0.00 178.15 178.50 3mgq h ARG 131 N 0.69 0.00 0.00 2.37 3.08 -0.68 -3.46 114.38 116.38 3mgq h ARG 131 Ca 0.14 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.19 3mgq h ARG 131 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.44 3mgq h ARG 131 CO 0.01 0.02 0.00 0.41 -1.07 0.00 0.00 179.97 179.34 3mgq n GLY 132 N -0.61 0.68 0.11 0.04 0.00 -0.28 -4.98 105.19 100.14 3mgq n GLY 132 Ca -0.01 -0.73 -0.15 0.00 0.00 0.00 0.00 46.02 45.13 3mgq n GLY 132 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3mgq n GLU 133 N -1.85 0.69 -0.02 1.61 1.02 0.26 -4.34 120.64 118.02 3mgq n GLU 133 Ca 0.00 0.26 -0.13 0.00 -0.02 0.00 0.00 57.16 57.28 3mgq n GLU 133 Cb 0.19 -1.74 -0.14 0.00 -0.02 0.00 0.00 31.44 29.73 3mgq n GLU 133 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 3mgq n ARG 134 N -3.23 0.68 0.00 3.49 1.74 -1.12 -5.00 116.66 113.22 3mgq n ARG 134 Ca -0.25 0.28 0.15 0.00 -0.77 0.00 0.00 57.85 57.25 3mgq n ARG 134 Cb 1.05 -1.76 0.87 0.00 -1.02 0.00 0.00 32.46 31.60 3mgq n ARG 134 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11