#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgq n LYS 25 N 0.00 3.25 0.00 1.97 -0.00 -1.26 -4.66 118.16 117.46 3mgq n LYS 25 Ca 0.00 -2.66 0.00 0.00 -0.00 0.00 0.00 58.31 55.65 3mgq n LYS 25 Cb 0.00 -1.68 0.00 0.00 -0.00 0.00 0.00 35.03 33.35 3mgq n LYS 25 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 3mgq n ARG 26 N 0.99 0.00 0.00 -1.58 0.63 -1.26 -4.16 116.66 111.28 3mgq n ARG 26 Ca 0.22 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 57.15 3mgq n ARG 26 Cb 0.73 -0.54 0.00 0.00 0.45 0.00 0.00 32.46 33.10 3mgq n ARG 26 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3mgq n ARG 27 N -0.48 0.32 -2.61 -0.14 5.12 -1.26 -4.25 116.66 113.36 3mgq n ARG 27 Ca 0.00 0.00 -0.42 0.00 -1.93 0.00 0.00 57.85 55.50 3mgq n ARG 27 Cb 0.00 -1.07 0.01 0.00 -1.16 0.00 0.00 32.46 30.24 3mgq n ARG 27 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 3mgq n LYS 28 N -0.14 4.22 -2.89 5.56 4.81 -1.26 -4.88 118.16 123.58 3mgq n LYS 28 Ca 0.00 -4.05 -0.43 0.00 -0.87 0.00 0.00 58.31 52.96 3mgq n LYS 28 Cb 0.04 -2.69 -0.04 0.00 0.02 0.00 0.00 35.03 32.35 3mgq n LYS 28 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 3mgq s THR 29 N -1.47 4.45 -0.05 3.15 2.01 -1.26 -4.99 115.64 117.48 3mgq s THR 29 Ca 0.37 0.02 -0.29 0.00 0.31 0.00 0.00 61.69 62.09 3mgq s THR 29 Cb 0.09 -4.53 -0.07 0.00 0.01 0.00 0.00 72.50 68.00 3mgq s THR 29 CO 0.03 -1.14 2.02 -0.13 -0.69 0.00 0.00 174.62 174.71 3mgq s ARG 30 N 3.76 3.83 -0.39 4.92 0.52 -1.26 -4.96 118.95 125.37 3mgq s ARG 30 Ca 0.26 2.40 -0.14 0.00 -0.52 0.00 0.00 55.73 57.73 3mgq s ARG 30 Cb -0.15 -4.22 0.01 0.00 0.52 0.00 0.00 34.95 31.12 3mgq s ARG 30 CO 0.16 -1.30 0.28 0.21 0.02 0.00 0.00 175.30 174.67 3mgq s LYS 31 N 5.01 3.05 0.26 3.54 2.47 -1.26 -5.09 119.74 127.73 3mgq s LYS 31 Ca 0.91 -0.96 -0.14 0.00 -1.56 0.00 0.00 55.97 54.22 3mgq s LYS 31 Cb -0.39 -3.93 -0.08 0.00 -1.46 0.00 0.00 37.83 31.97 3mgq s LYS 31 CO 0.39 -0.69 0.66 -1.83 0.16 0.00 0.00 175.35 174.04 3mgq s GLU 32 N 1.68 3.97 0.11 4.03 -1.05 -1.26 -5.09 118.70 121.09 3mgq s GLU 32 Ca 0.05 0.56 -0.08 0.00 -0.15 0.00 0.00 54.97 55.34 3mgq s GLU 32 Cb -0.19 -2.61 -0.01 0.00 -0.44 0.00 0.00 34.13 30.89 3mgq s GLU 32 CO 0.10 0.27 0.21 -1.54 0.95 0.00 0.00 175.26 175.25 3mgq s SER 33 N -2.16 0.11 0.00 0.83 1.04 -1.26 -5.04 113.70 107.23 3mgq s SER 33 Ca 0.49 -0.74 0.19 0.00 0.48 0.00 0.00 55.95 56.36 3mgq s SER 33 Cb -0.12 0.36 0.89 0.00 0.10 0.00 0.00 66.02 67.25 3mgq s SER 33 CO 0.19 -0.77 1.60 -1.22 0.98 0.00 0.00 173.24 174.02 3mgq n TYR 34 N -0.10 0.11 -0.14 5.02 4.02 -1.26 -4.57 117.16 120.23 3mgq n TYR 34 Ca -0.12 -0.05 -0.13 0.00 -0.01 0.00 0.00 57.90 57.58 3mgq n TYR 34 Cb 0.63 0.00 -0.09 0.00 -0.02 0.00 0.00 39.34 39.86 3mgq n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3mgq h ALA 35 N 3.77 -0.72 -0.75 -0.72 0.00 -1.96 0.14 119.26 119.02 3mgq h ALA 35 Ca 0.00 0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.97 3mgq h ALA 35 Cb 0.23 1.09 -0.05 0.00 0.00 0.00 0.00 17.79 19.06 3mgq h ALA 35 CO 0.00 -1.02 0.50 -0.84 0.00 0.00 0.00 179.25 177.89 3mgq h ILE 36 N -0.39 1.06 -0.18 0.00 3.07 -1.99 0.51 117.51 119.59 3mgq h ILE 36 Ca 0.09 -0.29 -0.20 0.00 1.55 0.00 0.00 64.86 66.01 3mgq h ILE 36 Cb 0.60 0.14 0.00 0.00 -0.27 0.00 0.00 36.82 37.29 3mgq h ILE 36 CO -0.60 0.15 -0.68 1.88 -1.05 0.00 0.00 178.15 177.86 3mgq h TYR 37 N 0.84 0.95 -0.30 0.16 -1.99 -1.69 -1.05 116.97 113.89 3mgq h TYR 37 Ca 0.32 -0.38 0.00 0.00 2.00 0.00 0.00 58.73 60.66 3mgq h TYR 37 Cb 0.18 -0.16 -0.01 0.00 2.00 0.00 0.00 36.73 38.73 3mgq h TYR 37 CO -0.00 1.19 0.19 0.28 -0.00 0.00 0.00 178.16 179.82 3mgq h VAL 38 N 0.52 1.09 -0.87 -2.88 2.07 0.63 -2.57 116.25 114.23 3mgq h VAL 38 Ca -0.02 -0.18 0.08 0.00 0.82 0.00 0.00 66.70 67.40 3mgq h VAL 38 Cb 1.28 0.67 -0.07 0.00 -1.52 0.00 0.00 31.29 31.65 3mgq h VAL 38 CO 0.14 0.08 0.53 0.22 0.02 0.00 0.00 177.57 178.56 3mgq h TYR 39 N 0.40 0.97 -0.32 1.57 3.20 0.15 -0.98 116.97 121.95 3mgq h TYR 39 Ca 0.11 0.03 -0.03 0.00 3.14 0.00 0.00 58.73 61.98 3mgq h TYR 39 Cb -0.03 -0.31 -0.01 0.00 1.54 0.00 0.00 36.73 37.92 3mgq h TYR 39 CO -0.05 0.44 0.10 0.87 -1.64 0.00 0.00 178.16 177.88 3mgq h LYS 40 N 0.92 0.50 -0.28 1.82 1.57 -0.96 -2.40 116.57 117.74 3mgq h LYS 40 Ca 0.40 -0.11 -0.05 0.00 -1.87 0.00 0.00 60.65 59.03 3mgq h LYS 40 Cb 0.28 -0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.51 3mgq h LYS 40 CO -0.21 0.53 -0.03 0.28 -0.57 0.00 0.00 179.45 179.45 3mgq h VAL 41 N 0.36 1.19 -0.42 0.50 2.07 -1.14 -2.18 116.25 116.62 3mgq h VAL 41 Ca 0.10 -0.76 0.05 0.00 0.82 0.00 0.00 66.70 66.91 3mgq h VAL 41 Cb 0.24 1.02 -0.05 0.00 -1.52 0.00 0.00 31.29 30.98 3mgq h VAL 41 CO -0.00 0.25 0.16 0.25 0.02 0.00 0.00 177.57 178.25 3mgq h LEU 42 N 0.41 0.18 -0.37 2.57 5.85 -0.68 -2.71 115.31 120.56 3mgq h LEU 42 Ca 0.09 0.04 0.02 0.00 0.84 0.00 0.00 57.88 58.87 3mgq h LEU 42 Cb 0.33 0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.36 3mgq h LEU 42 CO 0.01 0.14 0.21 0.11 -0.34 0.00 0.00 178.44 178.58 3mgq h LYS 43 N 0.33 0.42 -0.08 1.25 1.79 -1.12 0.40 116.57 119.57 3mgq h LYS 43 Ca 0.20 -0.03 0.02 0.00 -2.18 0.00 0.00 60.65 58.66 3mgq h LYS 43 Cb 0.17 -0.09 -0.00 0.00 -1.58 0.00 0.00 32.23 30.72 3mgq h LYS 43 CO -0.19 0.28 0.08 1.96 -1.08 0.00 0.00 179.45 180.50 3mgq h GLN 44 N 0.43 0.00 0.00 3.15 4.20 -1.29 -2.32 115.11 119.28 3mgq h GLN 44 Ca 0.15 0.00 -0.30 0.00 0.06 0.00 0.00 58.65 58.56 3mgq h GLN 44 Cb 0.01 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 27.74 3mgq h GLN 44 CO -0.07 0.00 -2.13 1.33 -0.67 0.00 0.00 178.83 177.29 3mgq n VAL 45 N -3.98 1.13 -3.51 -0.54 0.24 -0.69 -4.81 118.33 106.18 3mgq n VAL 45 Ca -0.01 -0.47 -0.29 0.00 -2.04 0.00 0.00 64.34 61.53 3mgq n VAL 45 Cb 0.19 -1.11 -0.12 0.00 -1.47 0.00 0.00 33.84 31.32 3mgq n VAL 45 CO 0.00 0.00 0.00 -1.00 -2.14 0.00 0.00 176.83 173.69 3mgq s HIS 46 N -2.40 0.98 0.23 6.34 3.76 0.13 -5.00 115.29 119.33 3mgq s HIS 46 Ca -0.24 -1.80 0.27 0.00 -0.15 0.00 0.00 55.06 53.14 3mgq s HIS 46 Cb 0.07 -1.10 1.19 0.00 1.11 0.00 0.00 32.58 33.84 3mgq s HIS 46 CO 0.49 -0.82 1.94 -1.35 -0.85 0.00 0.00 174.74 174.15 3mgq h PRO 47 N 6.90 0.00 -0.03 8.40 0.11 -1.56 -2.73 132.00 143.09 3mgq h PRO 47 Ca 0.05 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.16 3mgq h PRO 47 Cb 0.96 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.07 3mgq h PRO 47 CO 0.31 0.16 0.00 -0.40 -0.21 0.00 0.00 178.00 177.86 3mgq n ASP 48 N -3.40 0.87 -4.15 -2.05 5.75 -1.26 -4.90 116.55 107.40 3mgq n ASP 48 Ca -0.00 -1.36 -0.21 0.00 -0.01 0.00 0.00 54.79 53.21 3mgq n ASP 48 Cb 0.35 -0.01 -0.14 0.00 -1.03 0.00 0.00 41.12 40.28 3mgq n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.11 0.00 0.00 177.20 176.20 3mgq s THR 49 N -1.97 1.17 0.00 2.12 2.01 -1.03 -5.14 115.64 112.80 3mgq s THR 49 Ca 0.39 -0.96 0.00 0.00 0.31 0.00 0.00 61.69 61.43 3mgq s THR 49 Cb 0.20 -1.04 0.00 0.00 0.01 0.00 0.00 72.50 71.67 3mgq s THR 49 CO 0.32 0.07 0.00 0.61 -0.69 0.00 0.00 174.62 174.93 3mgq n GLY 50 N 2.01 5.95 3.64 4.40 0.00 -1.26 -4.82 105.19 115.11 3mgq n GLY 50 Ca -0.17 -2.00 -0.03 0.00 0.00 0.00 0.00 46.02 43.82 3mgq n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3mgq s ILE 51 N 1.43 -0.01 0.83 -0.61 2.07 -1.26 -5.16 121.20 118.49 3mgq s ILE 51 Ca 0.00 0.00 -0.12 0.00 -1.41 0.00 0.00 60.65 59.12 3mgq s ILE 51 Cb 0.00 -1.00 0.09 0.00 0.13 0.00 0.00 42.46 41.68 3mgq s ILE 51 CO 0.00 0.00 1.12 -0.94 -1.91 0.00 0.00 174.94 173.21 3mgq s SER 52 N 1.39 4.22 0.14 4.50 1.04 -1.26 -4.83 113.70 118.90 3mgq s SER 52 Ca -0.09 1.12 -0.25 0.00 0.48 0.00 0.00 55.95 57.20 3mgq s SER 52 Cb -0.04 -1.77 -0.02 0.00 0.10 0.00 0.00 66.02 64.29 3mgq s SER 52 CO -0.15 -2.12 1.61 0.28 0.98 0.00 0.00 173.24 173.84 3mgq h SER 53 N -1.20 -0.95 -0.44 7.02 0.02 -2.02 0.12 113.55 116.09 3mgq h SER 53 Ca -0.48 0.14 -0.01 0.00 -0.84 0.00 0.00 61.79 60.60 3mgq h SER 53 Cb 1.30 0.41 -0.02 0.00 0.14 0.00 0.00 62.40 64.23 3mgq h SER 53 CO 0.61 -0.35 0.24 0.11 -1.14 0.00 0.00 176.83 176.31 3mgq h LYS 54 N -0.37 0.62 -0.39 3.45 1.57 -1.99 0.13 116.57 119.59 3mgq h LYS 54 Ca 0.10 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 3mgq h LYS 54 Cb 0.53 -0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.70 3mgq h LYS 54 CO -0.35 0.50 0.24 0.00 -0.57 0.00 0.00 179.45 179.27 3mgq h ALA 55 N 1.09 0.49 -0.54 3.86 0.00 -1.91 0.12 119.26 122.37 3mgq h ALA 55 Ca 0.16 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3mgq h ALA 55 Cb 0.06 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 3mgq h ALA 55 CO -0.02 -0.03 0.25 1.98 0.00 0.00 0.00 179.25 181.43 3mgq h MET 56 N 0.51 0.75 -0.08 0.00 1.85 -0.23 -0.21 114.93 117.54 3mgq h MET 56 Ca 0.14 -0.09 -0.01 0.00 -0.61 0.00 0.00 59.70 59.13 3mgq h MET 56 Cb -0.02 -0.15 -0.00 0.00 0.43 0.00 0.00 31.60 31.86 3mgq h MET 56 CO -0.03 0.59 0.02 1.03 -0.40 0.00 0.00 176.91 178.12 3mgq h SER 57 N 0.75 0.11 -0.65 1.39 0.87 -0.06 -0.75 113.55 115.22 3mgq h SER 57 Ca 0.19 -0.21 0.12 0.00 -1.23 0.00 0.00 61.79 60.66 3mgq h SER 57 Cb 0.09 -0.03 -0.12 0.00 -0.44 0.00 0.00 62.40 61.89 3mgq h SER 57 CO -0.02 0.29 -0.25 0.40 -0.53 0.00 0.00 176.83 176.72 3mgq h ILE 58 N -0.07 0.23 -0.69 2.23 1.08 -0.18 -1.32 117.51 118.79 3mgq h ILE 58 Ca 0.02 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.48 3mgq h ILE 58 Cb 0.22 0.23 -0.03 0.00 -3.07 0.00 0.00 36.82 34.17 3mgq h ILE 58 CO -0.00 0.00 0.38 0.24 -0.69 0.00 0.00 178.15 178.08 3mgq h MET 59 N -0.08 0.97 -0.35 2.37 2.86 -0.78 0.21 114.93 120.12 3mgq h MET 59 Ca 0.29 -0.11 0.05 0.00 -2.06 0.00 0.00 59.70 57.86 3mgq h MET 59 Cb 0.53 -0.19 -0.04 0.00 0.06 0.00 0.00 31.60 31.96 3mgq h MET 59 CO -0.71 0.72 0.09 -0.97 1.06 0.00 0.00 176.91 177.11 3mgq h ASN 60 N 0.95 0.05 -0.29 1.22 -1.24 -0.54 -0.96 115.58 114.77 3mgq h ASN 60 Ca 0.24 0.05 0.03 0.00 0.71 0.00 0.00 56.30 57.33 3mgq h ASN 60 Cb 0.04 0.06 -0.03 0.00 0.73 0.00 0.00 38.32 39.12 3mgq h ASN 60 CO -0.04 0.06 0.12 0.28 -1.29 0.00 0.00 177.43 176.57 3mgq h SER 61 N 0.22 0.16 -0.62 1.15 0.02 -0.74 -1.24 113.55 112.50 3mgq h SER 61 Ca 0.17 0.02 0.12 0.00 -0.84 0.00 0.00 61.79 61.26 3mgq h SER 61 Cb 0.17 -0.00 -0.09 0.00 0.14 0.00 0.00 62.40 62.62 3mgq h SER 61 CO -0.20 0.13 0.09 0.15 -1.14 0.00 0.00 176.83 175.86 3mgq h PHE 62 N 0.26 0.13 -0.13 3.45 3.57 -0.33 -0.08 116.94 123.82 3mgq h PHE 62 Ca 0.12 0.04 -0.10 0.00 3.53 0.00 0.00 57.97 61.57 3mgq h PHE 62 Cb 0.07 0.04 0.00 0.00 2.79 0.00 0.00 35.95 38.85 3mgq h PHE 62 CO -0.11 -0.08 -0.30 0.28 -2.23 0.00 0.00 178.31 175.87 3mgq h VAL 63 N 0.21 1.37 -0.62 1.41 2.07 -0.68 -1.77 116.25 118.25 3mgq h VAL 63 Ca 0.33 -1.58 0.11 0.00 0.82 0.00 0.00 66.70 66.38 3mgq h VAL 63 Cb 0.51 2.07 -0.08 0.00 -1.52 0.00 0.00 31.29 32.27 3mgq h VAL 63 CO -0.45 0.47 0.17 0.78 0.02 0.00 0.00 177.57 178.55 3mgq h ASN 64 N 0.02 0.09 0.12 0.57 2.35 -1.03 -0.42 115.58 117.27 3mgq h ASN 64 Ca -0.00 0.10 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 3mgq h ASN 64 Cb 0.90 0.12 0.00 0.00 0.05 0.00 0.00 38.32 39.39 3mgq h ASN 64 CO 0.07 0.05 -0.06 -0.78 -1.65 0.00 0.00 177.43 175.05 3mgq h ASP 65 N 0.31 -0.14 -0.52 5.81 3.58 -0.82 0.67 116.42 125.31 3mgq h ASP 65 Ca 0.32 -0.06 -0.06 0.00 0.42 0.00 0.00 57.03 57.66 3mgq h ASP 65 Cb 0.47 0.04 -0.03 0.00 1.72 0.00 0.00 39.33 41.53 3mgq h ASP 65 CO -0.38 -0.03 0.11 0.58 -2.88 0.00 0.00 179.24 176.64 3mgq h VAL 66 N -0.23 1.24 0.15 2.25 2.07 -1.05 0.75 116.25 121.43 3mgq h VAL 66 Ca -0.02 -0.90 0.02 0.00 0.82 0.00 0.00 66.70 66.62 3mgq h VAL 66 Cb 0.19 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.60 3mgq h VAL 66 CO 0.03 0.33 -0.32 0.15 0.02 0.00 0.00 177.57 177.78 3mgq h PHE 67 N 0.86 -0.88 -0.07 1.57 3.57 -0.80 0.14 116.94 121.32 3mgq h PHE 67 Ca 0.18 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.73 3mgq h PHE 67 Cb 0.35 0.37 -0.03 0.00 2.79 0.00 0.00 35.95 39.43 3mgq h PHE 67 CO 0.02 -0.43 -0.10 0.93 -2.23 0.00 0.00 178.31 176.50 3mgq h GLU 68 N -0.56 -0.14 -0.47 1.11 5.08 -0.20 0.37 114.58 119.76 3mgq h GLU 68 Ca 0.02 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.39 3mgq h GLU 68 Cb 0.58 0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.84 3mgq h GLU 68 CO -0.17 -0.09 0.30 0.00 -1.00 0.00 0.00 179.01 178.05 3mgq h ARG 69 N -0.14 0.63 0.04 2.33 3.08 -0.76 0.39 114.38 119.95 3mgq h ARG 69 Ca 0.06 -0.05 -0.00 0.00 0.07 0.00 0.00 59.98 60.07 3mgq h ARG 69 Cb 0.23 -0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.15 3mgq h ARG 69 CO -0.16 0.44 -0.02 0.82 -1.07 0.00 0.00 179.97 179.98 3mgq h ILE 70 N 0.64 1.27 -1.00 2.04 2.04 -0.37 -1.22 117.51 120.90 3mgq h ILE 70 Ca 0.17 -1.04 0.10 0.00 1.00 0.00 0.00 64.86 65.10 3mgq h ILE 70 Cb -0.04 1.95 -0.08 0.00 -0.74 0.00 0.00 36.82 37.91 3mgq h ILE 70 CO -0.03 0.26 0.63 0.00 0.00 0.00 0.00 178.15 179.01 3mgq h ALA 71 N 0.41 1.47 -0.14 1.87 0.00 -0.21 -1.06 119.26 121.60 3mgq h ALA 71 Ca -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 3mgq h ALA 71 Cb 0.47 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3mgq h ALA 71 CO 0.01 0.29 0.06 0.78 0.00 0.00 0.00 179.25 180.38 3mgq h GLY 72 N 1.04 0.23 1.62 0.00 0.00 -0.12 -1.62 103.07 104.22 3mgq h GLY 72 Ca 0.47 -0.13 -0.04 0.00 0.00 0.00 0.00 47.33 47.64 3mgq h GLY 72 CO -0.24 0.12 0.03 -2.09 0.00 0.00 0.00 176.54 174.36 3mgq h GLU 73 N 0.07 0.49 -0.25 4.80 4.57 -0.73 -2.39 114.58 121.15 3mgq h GLU 73 Ca 0.05 -0.09 -0.03 0.00 -1.18 0.00 0.00 59.36 58.11 3mgq h GLU 73 Cb 0.18 -0.08 -0.01 0.00 -0.16 0.00 0.00 28.75 28.68 3mgq h GLU 73 CO -0.00 0.49 0.05 0.00 -1.18 0.00 0.00 179.01 178.37 3mgq h ALA 74 N 1.57 0.32 -0.38 2.92 0.00 -1.00 -0.95 119.26 121.74 3mgq h ALA 74 Ca 0.11 -0.17 0.08 0.00 0.00 0.00 0.00 54.91 54.93 3mgq h ALA 74 Cb 0.26 -0.09 -0.08 0.00 0.00 0.00 0.00 17.79 17.88 3mgq h ALA 74 CO 0.00 -0.01 -0.15 1.03 0.00 0.00 0.00 179.25 180.12 3mgq h SER 75 N 0.22 -0.53 0.37 0.00 0.87 -1.07 0.82 113.55 114.23 3mgq h SER 75 Ca 0.08 0.14 -0.01 0.00 -1.23 0.00 0.00 61.79 60.76 3mgq h SER 75 Cb 0.30 0.30 -0.01 0.00 -0.44 0.00 0.00 62.40 62.55 3mgq h SER 75 CO 0.00 -0.19 -0.26 0.03 -0.53 0.00 0.00 176.83 175.88 3mgq h ARG 76 N -0.08 -0.60 -0.69 2.24 3.08 -1.26 -2.08 114.38 115.00 3mgq h ARG 76 Ca 0.19 0.04 0.09 0.00 0.07 0.00 0.00 59.98 60.37 3mgq h ARG 76 Cb 0.37 0.14 -0.11 0.00 0.08 0.00 0.00 29.97 30.44 3mgq h ARG 76 CO -0.44 -0.40 -0.48 -0.07 -1.07 0.00 0.00 179.97 177.51 3mgq h LEU 77 N -0.62 -1.68 -0.68 3.04 3.38 -0.32 0.87 115.31 119.30 3mgq h LEU 77 Ca -0.03 0.27 0.13 0.00 0.09 0.00 0.00 57.88 58.34 3mgq h LEU 77 Cb 0.53 0.76 -0.09 0.00 0.09 0.00 0.00 40.66 41.94 3mgq h LEU 77 CO 0.02 -0.32 0.18 0.00 0.09 0.00 0.00 178.44 178.41 3mgq h ALA 78 N 0.59 0.86 -0.35 1.53 0.00 -0.72 -0.54 119.26 120.64 3mgq h ALA 78 Ca 0.18 0.14 -0.09 0.00 0.00 0.00 0.00 54.91 55.13 3mgq h ALA 78 Cb 0.54 0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 3mgq h ALA 78 CO -0.76 -0.29 -0.18 1.25 0.00 0.00 0.00 179.25 179.27 3mgq h HIS 79 N 0.31 0.71 0.00 0.00 -0.00 -0.46 0.26 115.15 115.97 3mgq h HIS 79 Ca 0.37 -0.14 -0.03 0.00 -0.00 0.00 0.00 60.37 60.57 3mgq h HIS 79 Cb 0.57 -0.18 -0.00 0.00 -0.00 0.00 0.00 27.41 27.80 3mgq h HIS 79 CO -0.23 0.78 -0.12 1.88 -0.00 0.00 0.00 177.93 180.23 3mgq h TYR 80 N 0.58 0.00 -0.44 5.26 0.05 0.75 -2.27 116.97 120.89 3mgq h TYR 80 Ca 0.09 0.00 -0.23 0.00 0.05 0.00 0.00 58.73 58.64 3mgq h TYR 80 Cb 0.63 0.00 -0.14 0.00 1.01 0.00 0.00 36.73 38.23 3mgq h TYR 80 CO 0.03 0.12 0.01 0.09 -1.05 0.00 0.00 178.16 177.36 3mgq n ASN 81 N -3.93 2.63 -4.38 3.88 3.02 -0.96 -4.96 115.26 110.57 3mgq n ASN 81 Ca -0.02 -3.78 -0.36 0.00 -0.03 0.00 0.00 54.58 50.38 3mgq n ASN 81 Cb 0.22 -0.66 -0.08 0.00 -0.61 0.00 0.00 39.78 38.65 3mgq n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3mgq n LYS 82 N -1.13 -1.32 -4.06 3.52 5.02 -0.86 -4.94 118.16 114.39 3mgq n LYS 82 Ca 0.37 0.17 -0.24 0.00 -2.02 0.00 0.00 58.31 56.59 3mgq n LYS 82 Cb 1.12 -4.35 -0.04 0.00 -0.02 0.00 0.00 35.03 31.74 3mgq n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3mgq s ARG 83 N -7.20 3.04 0.00 1.97 1.81 0.89 -5.02 118.95 114.44 3mgq s ARG 83 Ca 0.46 -0.89 0.08 0.00 -1.72 0.00 0.00 55.73 53.66 3mgq s ARG 83 Cb -0.27 -2.68 0.11 0.00 -0.45 0.00 0.00 34.95 31.66 3mgq s ARG 83 CO 0.99 0.45 0.88 -1.13 -0.68 0.00 0.00 175.30 175.82 3mgq n SER 84 N -0.80 1.96 -4.18 0.23 3.41 -1.26 -4.33 113.62 108.64 3mgq n SER 84 Ca -0.08 -1.54 -0.27 0.00 -0.26 0.00 0.00 58.87 56.73 3mgq n SER 84 Cb 0.56 -0.05 -0.16 0.00 -0.26 0.00 0.00 64.21 64.30 3mgq n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3mgq s THR 85 N -0.75 1.54 -0.55 6.66 2.01 -1.26 -5.10 115.64 118.18 3mgq s THR 85 Ca 0.11 -0.81 -0.19 0.00 0.31 0.00 0.00 61.69 61.11 3mgq s THR 85 Cb 0.07 -1.29 0.08 0.00 0.01 0.00 0.00 72.50 71.37 3mgq s THR 85 CO 0.10 0.44 0.67 -0.63 -0.69 0.00 0.00 174.62 174.51 3mgq s ILE 86 N -0.28 4.83 0.60 1.82 1.01 -1.26 -4.86 121.20 123.06 3mgq s ILE 86 Ca 0.03 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 59.96 3mgq s ILE 86 Cb -0.09 -4.40 0.12 0.00 0.01 0.00 0.00 42.46 38.10 3mgq s ILE 86 CO 0.00 -0.98 0.83 0.35 0.00 0.00 0.00 174.94 175.15 3mgq n THR 87 N 5.59 0.00 0.34 2.92 -2.24 -1.26 -4.96 114.28 114.68 3mgq n THR 87 Ca -0.08 -1.33 0.15 0.00 -2.27 0.00 0.00 64.05 60.52 3mgq n THR 87 Cb 0.44 -0.96 0.58 0.00 -2.10 0.00 0.00 70.33 68.29 3mgq n THR 87 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3mgq h SER 88 N -0.47 0.00 0.07 3.42 4.64 -2.00 -2.53 113.55 116.67 3mgq h SER 88 Ca -0.27 0.00 -0.11 0.00 -0.47 0.00 0.00 61.79 60.94 3mgq h SER 88 Cb 1.02 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.10 3mgq h SER 88 CO 0.30 0.00 -0.36 -0.09 -0.87 0.00 0.00 176.83 175.81 3mgq h ARG 89 N 0.00 0.40 -0.20 4.77 2.43 -1.99 -2.26 114.38 117.54 3mgq h ARG 89 Ca 0.00 -0.18 -0.11 0.00 -0.81 0.00 0.00 59.98 58.88 3mgq h ARG 89 Cb 0.47 -0.01 -0.00 0.00 -0.42 0.00 0.00 29.97 30.01 3mgq h ARG 89 CO 0.00 0.71 -0.29 0.93 -1.51 0.00 0.00 179.97 179.81 3mgq h GLU 90 N 0.34 0.55 -0.75 0.20 3.07 -1.82 -1.79 114.58 114.38 3mgq h GLU 90 Ca 0.04 -0.33 -0.01 0.00 -0.50 0.00 0.00 59.36 58.56 3mgq h GLU 90 Cb 0.80 0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 28.70 3mgq h GLU 90 CO 0.06 0.93 0.43 0.82 -1.40 0.00 0.00 179.01 179.85 3mgq h ILE 91 N 0.22 1.22 0.69 3.13 1.08 -1.54 -1.13 117.51 121.18 3mgq h ILE 91 Ca 0.02 -0.51 -0.03 0.00 -0.39 0.00 0.00 64.86 63.94 3mgq h ILE 91 Cb 0.87 0.19 0.01 0.00 -3.07 0.00 0.00 36.82 34.82 3mgq h ILE 91 CO 0.07 0.24 -0.33 -0.61 -0.69 0.00 0.00 178.15 176.82 3mgq h GLN 92 N 1.04 -0.89 -0.97 2.37 4.15 -1.11 -0.68 115.11 119.01 3mgq h GLN 92 Ca 0.27 0.06 0.21 0.00 0.77 0.00 0.00 58.65 59.96 3mgq h GLN 92 Cb -0.00 0.20 -0.11 0.00 0.21 0.00 0.00 27.48 27.78 3mgq h GLN 92 CO -0.05 -0.57 0.56 1.15 -1.93 0.00 0.00 178.83 177.99 3mgq h THR 93 N -1.19 0.62 -0.46 2.39 2.02 -1.31 -0.14 112.91 114.84 3mgq h THR 93 Ca -0.09 -0.22 0.03 0.00 0.77 0.00 0.00 66.41 66.89 3mgq h THR 93 Cb 0.73 -0.08 -0.03 0.00 -1.74 0.00 0.00 68.15 67.03 3mgq h THR 93 CO 0.16 0.12 0.26 0.00 0.37 0.00 0.00 175.52 176.42 3mgq h ALA 94 N 1.67 0.58 -0.25 6.16 0.00 -0.84 0.41 119.26 127.01 3mgq h ALA 94 Ca 0.59 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 55.48 3mgq h ALA 94 Cb 1.00 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 3mgq h ALA 94 CO -0.43 -0.07 0.06 0.28 0.00 0.00 0.00 179.25 179.09 3mgq h VAL 95 N 0.51 1.21 -0.34 0.00 2.07 0.45 -0.76 116.25 119.39 3mgq h VAL 95 Ca 0.19 -0.69 0.08 0.00 0.82 0.00 0.00 66.70 67.09 3mgq h VAL 95 Cb 0.05 1.20 -0.08 0.00 -1.52 0.00 0.00 31.29 30.94 3mgq h VAL 95 CO -0.11 0.22 -0.20 0.03 0.02 0.00 0.00 177.57 177.53 3mgq h ARG 96 N 0.22 -0.15 0.00 1.57 3.08 -0.51 0.17 114.38 118.76 3mgq h ARG 96 Ca 0.08 0.01 -0.04 0.00 0.07 0.00 0.00 59.98 60.10 3mgq h ARG 96 Cb 0.28 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.36 3mgq h ARG 96 CO 0.00 -0.10 -0.19 -0.07 -1.07 0.00 0.00 179.97 178.54 3mgq h LEU 97 N -0.16 0.00 0.00 3.04 3.38 -0.61 -3.32 115.31 117.65 3mgq h LEU 97 Ca 0.17 0.00 -0.42 0.00 0.09 0.00 0.00 57.88 57.72 3mgq h LEU 97 Cb 0.42 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 41.11 3mgq h LEU 97 CO -0.44 0.19 -2.40 -0.11 0.09 0.00 0.00 178.44 175.77 3mgq n LEU 98 N -3.78 2.23 -4.78 1.67 7.94 -0.32 -4.95 117.00 115.02 3mgq n LEU 98 Ca -0.02 0.22 -0.37 0.00 -1.11 0.00 0.00 56.01 54.73 3mgq n LEU 98 Cb 0.30 -0.87 -0.06 0.00 0.53 0.00 0.00 43.42 43.32 3mgq n LEU 98 CO 0.33 0.65 0.62 -0.76 -1.11 0.00 0.00 177.39 177.12 3mgq s LEU 99 N -7.28 4.39 0.38 -1.96 1.43 0.51 -5.04 118.68 111.12 3mgq s LEU 99 Ca -0.36 1.80 -0.27 0.00 -1.03 0.00 0.00 54.13 54.27 3mgq s LEU 99 Cb 0.12 -3.88 -0.09 0.00 0.03 0.00 0.00 46.19 42.37 3mgq s LEU 99 CO 0.54 -0.01 1.27 -2.84 0.23 0.00 0.00 176.35 175.53 3mgq s PRO 100 N -1.89 4.10 0.00 1.29 0.02 -1.26 -4.53 135.00 132.74 3mgq s PRO 100 Ca 0.47 2.10 0.00 0.00 0.02 0.00 0.00 61.00 63.59 3mgq s PRO 100 Cb -0.20 -2.83 0.00 0.00 0.02 0.00 0.00 34.50 31.49 3mgq s PRO 100 CO 0.25 -0.36 0.00 0.41 -0.33 0.00 0.00 177.00 176.97 3mgq n GLY 101 N 0.71 0.00 0.12 0.52 0.00 -1.26 -1.25 105.19 104.03 3mgq n GLY 101 Ca 0.03 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.94 3mgq n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3mgq h GLU 102 N 0.00 0.30 -0.81 1.61 4.57 -2.00 -1.09 114.58 117.16 3mgq h GLU 102 Ca 0.00 -0.06 0.09 0.00 -1.18 0.00 0.00 59.36 58.21 3mgq h GLU 102 Cb 0.00 -0.05 -0.05 0.00 -0.16 0.00 0.00 28.75 28.49 3mgq h GLU 102 CO 0.00 0.37 0.53 -0.07 -1.18 0.00 0.00 179.01 178.66 3mgq h LEU 103 N 0.17 0.72 0.29 1.64 4.07 -1.67 -1.80 115.31 118.74 3mgq h LEU 103 Ca 0.07 0.01 -0.01 0.00 0.08 0.00 0.00 57.88 58.03 3mgq h LEU 103 Cb 0.18 -0.14 0.00 0.00 1.08 0.00 0.00 40.66 41.79 3mgq h LEU 103 CO -0.00 0.44 -0.14 0.00 -1.08 0.00 0.00 178.44 177.65 3mgq h ALA 104 N 1.58 -0.39 -0.40 1.53 0.00 -0.63 -2.31 119.26 118.64 3mgq h ALA 104 Ca 0.37 -0.12 0.08 0.00 0.00 0.00 0.00 54.91 55.24 3mgq h ALA 104 Cb 0.37 0.15 -0.09 0.00 0.00 0.00 0.00 17.79 18.22 3mgq h ALA 104 CO -0.14 -0.67 -0.26 -0.22 0.00 0.00 0.00 179.25 177.95 3mgq h LYS 105 N -0.49 -0.19 -0.12 0.00 3.64 -0.41 -0.97 116.57 118.03 3mgq h LYS 105 Ca -0.04 0.01 -0.12 0.00 -1.27 0.00 0.00 60.65 59.24 3mgq h LYS 105 Cb 0.37 0.04 -0.01 0.00 -0.41 0.00 0.00 32.23 32.22 3mgq h LYS 105 CO 0.07 -0.12 -0.43 0.45 -2.27 0.00 0.00 179.45 177.14 3mgq h HIS 106 N -0.19 0.34 -0.14 1.91 3.86 -1.40 -1.92 115.15 117.61 3mgq h HIS 106 Ca 0.19 -0.10 -0.18 0.00 -1.16 0.00 0.00 60.37 59.12 3mgq h HIS 106 Cb 0.49 -0.07 -0.00 0.00 1.06 0.00 0.00 27.41 28.89 3mgq h HIS 106 CO -0.49 0.68 -0.64 0.00 0.86 0.00 0.00 177.93 178.33 3mgq h ALA 107 N 1.31 0.61 -0.49 2.45 0.00 -1.00 0.15 119.26 122.29 3mgq h ALA 107 Ca 0.02 -0.56 -0.02 0.00 0.00 0.00 0.00 54.91 54.35 3mgq h ALA 107 Cb 0.87 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.57 3mgq h ALA 107 CO 0.07 0.72 0.22 0.28 0.00 0.00 0.00 179.25 180.53 3mgq h VAL 108 N 0.39 1.20 0.04 0.00 2.07 -0.98 0.06 116.25 119.02 3mgq h VAL 108 Ca -0.01 -0.60 0.00 0.00 0.82 0.00 0.00 66.70 66.91 3mgq h VAL 108 Cb 1.21 0.69 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 3mgq h VAL 108 CO 0.12 0.23 -0.14 -1.28 0.02 0.00 0.00 177.57 176.51 3mgq h SER 109 N 0.65 -0.42 -0.95 0.57 0.87 -1.14 0.05 113.55 113.17 3mgq h SER 109 Ca 0.17 0.04 0.21 0.00 -1.23 0.00 0.00 61.79 60.98 3mgq h SER 109 Cb 0.16 0.16 -0.12 0.00 -0.44 0.00 0.00 62.40 62.15 3mgq h SER 109 CO -0.02 -0.15 0.51 -0.33 -0.53 0.00 0.00 176.83 176.31 3mgq h GLU 110 N -0.21 0.54 -0.31 2.24 4.39 -0.64 -1.08 114.58 119.51 3mgq h GLU 110 Ca -0.00 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.60 3mgq h GLU 110 Cb 0.21 -0.12 -0.01 0.00 -0.10 0.00 0.00 28.75 28.72 3mgq h GLU 110 CO -0.07 0.36 -0.06 0.78 -1.16 0.00 0.00 179.01 178.85 3mgq h GLY 111 N 0.56 0.65 0.95 -3.84 0.00 -0.69 -1.30 103.07 99.39 3mgq h GLY 111 Ca 0.58 -0.52 -0.09 0.00 0.00 0.00 0.00 47.33 47.30 3mgq h GLY 111 CO -0.46 0.48 -0.13 -0.84 0.00 0.00 0.00 176.54 175.58 3mgq h THR 112 N 0.37 1.28 -0.67 4.70 2.02 -0.54 -2.81 112.91 117.26 3mgq h THR 112 Ca 0.08 -1.23 0.11 0.00 0.77 0.00 0.00 66.41 66.15 3mgq h THR 112 Cb 0.54 1.35 -0.08 0.00 -1.74 0.00 0.00 68.15 68.22 3mgq h THR 112 CO 0.03 0.40 0.27 0.50 0.37 0.00 0.00 175.52 177.09 3mgq h LYS 113 N 0.49 0.43 -0.01 6.66 3.64 -1.07 -0.55 116.57 126.17 3mgq h LYS 113 Ca 0.08 -0.03 -0.14 0.00 -1.27 0.00 0.00 60.65 59.29 3mgq h LYS 113 Cb 0.66 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 32.36 3mgq h LYS 113 CO 0.04 0.29 -0.66 0.00 -2.27 0.00 0.00 179.45 176.85 3mgq h ALA 114 N 1.47 0.89 -0.03 5.00 0.00 -1.19 -1.04 119.26 124.36 3mgq h ALA 114 Ca 0.35 -0.59 -0.10 0.00 0.00 0.00 0.00 54.91 54.57 3mgq h ALA 114 Cb 0.46 -0.10 0.01 0.00 0.00 0.00 0.00 17.79 18.16 3mgq h ALA 114 CO -0.34 0.81 -0.36 0.28 0.00 0.00 0.00 179.25 179.64 3mgq h VAL 115 N 0.03 1.47 -0.12 0.00 2.07 -1.16 -1.77 116.25 116.77 3mgq h VAL 115 Ca -0.01 -1.89 0.02 0.00 0.82 0.00 0.00 66.70 65.64 3mgq h VAL 115 Cb 1.17 2.56 -0.04 0.00 -1.52 0.00 0.00 31.29 33.46 3mgq h VAL 115 CO 0.09 0.53 -0.33 0.74 0.02 0.00 0.00 177.57 178.62 3mgq h THR 116 N -0.28 0.00 -0.84 2.57 2.02 -1.13 0.24 112.91 115.49 3mgq h THR 116 Ca -0.04 0.00 0.21 0.00 0.77 0.00 0.00 66.41 67.35 3mgq h THR 116 Cb 1.06 0.00 -0.13 0.00 -1.74 0.00 0.00 68.15 67.34 3mgq h THR 116 CO 0.07 0.00 0.22 0.50 0.37 0.00 0.00 175.52 176.68 3mgq h LYS 117 N -0.32 0.23 -0.38 6.66 1.63 -1.24 0.36 116.57 123.51 3mgq h LYS 117 Ca 0.02 -0.01 -0.15 0.00 -0.85 0.00 0.00 60.65 59.66 3mgq h LYS 117 Cb 0.40 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.97 3mgq h LYS 117 CO -0.29 0.15 -0.36 -0.92 -3.45 0.00 0.00 179.45 174.59 3mgq h TYR 118 N 0.23 1.09 0.33 1.91 3.20 -0.85 -1.77 116.97 121.12 3mgq h TYR 118 Ca 0.51 -0.32 -0.02 0.00 3.14 0.00 0.00 58.73 62.04 3mgq h TYR 118 Cb 0.97 -0.23 0.00 0.00 1.54 0.00 0.00 36.73 39.02 3mgq h TYR 118 CO -0.27 1.14 -0.16 1.15 -1.64 0.00 0.00 178.16 178.39 3mgq h THR 119 N 0.73 0.68 -0.03 1.81 2.02 0.62 -3.01 112.91 115.72 3mgq h THR 119 Ca 0.06 -0.03 -0.01 0.00 0.77 0.00 0.00 66.41 67.20 3mgq h THR 119 Cb 0.95 0.70 -0.00 0.00 -1.74 0.00 0.00 68.15 68.05 3mgq h THR 119 CO 0.09 0.01 0.01 -1.20 0.37 0.00 0.00 175.52 174.80 3mgq n SER 120 N -5.28 1.72 -4.68 4.18 7.64 0.01 -4.71 113.62 112.50 3mgq n SER 120 Ca -0.10 -2.05 -0.35 0.00 1.01 0.00 0.00 58.87 57.37 3mgq n SER 120 Cb 0.20 -0.51 -0.09 0.00 -1.01 0.00 0.00 64.21 62.80 3mgq n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3mgq s ALA 121 N -0.84 3.36 -0.61 -0.43 0.00 -0.68 -4.98 121.76 117.58 3mgq s ALA 121 Ca 0.03 -0.77 0.00 0.00 0.00 0.00 0.00 51.96 51.22 3mgq s ALA 121 Cb 0.02 -1.65 0.00 0.00 0.00 0.00 0.00 23.12 21.49 3mgq s ALA 121 CO 0.01 0.46 0.15 1.17 0.00 0.00 0.00 175.76 177.55