#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mgs n LYS 25 N 0.00 0.13 0.00 1.64 -0.00 -1.26 -4.95 118.16 113.72 3mgs n LYS 25 Ca 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 58.31 58.24 3mgs n LYS 25 Cb 0.00 -0.49 0.00 0.00 -0.00 0.00 0.00 35.03 34.54 3mgs n LYS 25 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.40 175.27 3mgs n ARG 26 N -0.04 0.00 0.00 -1.58 0.63 -1.26 -3.95 116.66 110.46 3mgs n ARG 26 Ca 0.00 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.93 3mgs n ARG 26 Cb 0.16 -0.24 0.00 0.00 0.45 0.00 0.00 32.46 32.83 3mgs n ARG 26 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3mgs n ARG 27 N 0.00 0.38 0.09 -0.14 5.12 -1.26 -3.70 116.66 117.15 3mgs n ARG 27 Ca 0.00 0.00 -0.06 0.00 -1.93 0.00 0.00 57.85 55.86 3mgs n ARG 27 Cb 0.00 -1.10 0.10 0.00 -1.16 0.00 0.00 32.46 30.30 3mgs n ARG 27 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 3mgs h LYS 28 N 0.33 0.21 0.00 5.56 3.64 -1.93 -3.47 116.57 120.91 3mgs h LYS 28 Ca 0.00 -0.16 0.00 0.00 -1.27 0.00 0.00 60.65 59.22 3mgs h LYS 28 Cb 0.10 0.03 0.00 0.00 -0.41 0.00 0.00 32.23 31.95 3mgs h LYS 28 CO 0.00 0.80 0.00 2.41 -2.27 0.00 0.00 179.45 180.39 3mgs n THR 29 N -3.82 0.00 -1.61 1.00 -1.04 -1.24 -4.40 114.28 103.17 3mgs n THR 29 Ca -0.03 0.00 -0.57 0.00 -2.04 0.00 0.00 64.05 61.42 3mgs n THR 29 Cb 0.66 0.00 -0.07 0.00 -1.82 0.00 0.00 70.33 69.10 3mgs n THR 29 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3mgs n ARG 30 N 0.00 0.73 -3.59 -2.82 1.74 -1.26 -4.94 116.66 106.52 3mgs n ARG 30 Ca 0.00 0.26 -0.39 0.00 -0.77 0.00 0.00 57.85 56.96 3mgs n ARG 30 Cb 0.00 -1.86 -0.06 0.00 -1.02 0.00 0.00 32.46 29.51 3mgs n ARG 30 CO 0.00 0.00 0.00 0.21 -1.52 0.00 0.00 177.63 176.32 3mgs s LYS 31 N 1.26 3.17 0.53 5.56 2.47 -1.26 -5.09 119.74 126.39 3mgs s LYS 31 Ca 0.91 -2.90 -0.18 0.00 -1.56 0.00 0.00 55.97 52.24 3mgs s LYS 31 Cb -1.12 -4.00 -0.06 0.00 -1.46 0.00 0.00 37.83 31.18 3mgs s LYS 31 CO 0.57 -1.24 1.03 -1.83 0.16 0.00 0.00 175.35 174.05 3mgs s GLU 32 N -0.69 3.64 0.22 4.03 -1.05 -1.26 -5.07 118.70 118.53 3mgs s GLU 32 Ca 0.23 1.22 -0.12 0.00 -0.15 0.00 0.00 54.97 56.15 3mgs s GLU 32 Cb -0.12 -2.08 -0.00 0.00 -0.44 0.00 0.00 34.13 31.49 3mgs s GLU 32 CO -0.08 -0.55 0.44 -1.54 0.95 0.00 0.00 175.26 174.47 3mgs s SER 33 N -2.50 -0.08 0.00 0.83 1.04 -1.26 -5.03 113.70 106.70 3mgs s SER 33 Ca 0.64 -0.88 0.29 0.00 0.48 0.00 0.00 55.95 56.48 3mgs s SER 33 Cb -0.15 0.55 1.49 0.00 0.10 0.00 0.00 66.02 68.01 3mgs s SER 33 CO 0.28 -1.07 1.99 -1.22 0.98 0.00 0.00 173.24 174.20 3mgs n TYR 34 N -0.34 0.01 -0.29 5.02 4.02 -1.26 -4.52 117.16 119.80 3mgs n TYR 34 Ca -0.03 -0.01 0.07 0.00 -0.01 0.00 0.00 57.90 57.92 3mgs n TYR 34 Cb 0.62 0.00 0.22 0.00 -0.02 0.00 0.00 39.34 40.17 3mgs n TYR 34 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3mgs h ALA 35 N 4.08 1.24 -0.25 -0.72 0.00 -1.96 0.46 119.26 122.11 3mgs h ALA 35 Ca 0.00 0.10 -0.10 0.00 0.00 0.00 0.00 54.91 54.91 3mgs h ALA 35 Cb 0.19 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3mgs h ALA 35 CO 0.00 -0.15 -0.26 -0.84 0.00 0.00 0.00 179.25 178.01 3mgs h ILE 36 N 0.55 1.27 0.00 0.00 3.07 -2.00 -1.69 117.51 118.70 3mgs h ILE 36 Ca 0.46 -1.27 -0.15 0.00 1.55 0.00 0.00 64.86 65.45 3mgs h ILE 36 Cb 0.69 1.36 -0.02 0.00 -0.27 0.00 0.00 36.82 38.58 3mgs h ILE 36 CO -0.39 0.40 -0.70 1.88 -1.05 0.00 0.00 178.15 178.29 3mgs h TYR 37 N 0.42 0.00 -0.03 0.16 -1.99 -1.43 -2.19 116.97 111.91 3mgs h TYR 37 Ca 0.06 0.00 -0.00 0.00 2.00 0.00 0.00 58.73 60.79 3mgs h TYR 37 Cb 0.67 0.00 -0.00 0.00 2.00 0.00 0.00 36.73 39.40 3mgs h TYR 37 CO 0.02 0.70 0.01 0.28 -0.00 0.00 0.00 178.16 179.17 3mgs h VAL 38 N 0.00 1.18 -0.56 -2.88 2.07 -0.80 -3.00 116.25 112.26 3mgs h VAL 38 Ca -0.01 -0.52 0.03 0.00 0.82 0.00 0.00 66.70 67.01 3mgs h VAL 38 Cb 1.49 1.48 -0.04 0.00 -1.52 0.00 0.00 31.29 32.71 3mgs h VAL 38 CO 0.09 0.14 0.34 0.22 0.02 0.00 0.00 177.57 178.38 3mgs h TYR 39 N -0.17 0.64 -0.27 1.57 3.20 -1.16 -1.25 116.97 119.53 3mgs h TYR 39 Ca 0.01 0.02 0.06 0.00 3.14 0.00 0.00 58.73 61.96 3mgs h TYR 39 Cb 0.22 -0.21 -0.06 0.00 1.54 0.00 0.00 36.73 38.22 3mgs h TYR 39 CO -0.00 0.36 -0.13 0.87 -1.64 0.00 0.00 178.16 177.62 3mgs h LYS 40 N 0.67 -0.10 -0.40 1.82 1.57 -1.44 -1.62 116.57 117.08 3mgs h LYS 40 Ca 0.23 0.01 0.02 0.00 -1.87 0.00 0.00 60.65 59.03 3mgs h LYS 40 Cb 0.02 0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.33 3mgs h LYS 40 CO -0.10 -0.06 0.27 0.28 -0.57 0.00 0.00 179.45 179.27 3mgs h VAL 41 N -0.10 1.06 -0.16 0.50 2.07 -1.26 -2.37 116.25 115.99 3mgs h VAL 41 Ca 0.14 -0.16 0.00 0.00 0.82 0.00 0.00 66.70 67.51 3mgs h VAL 41 Cb 0.32 0.54 -0.01 0.00 -1.52 0.00 0.00 31.29 30.62 3mgs h VAL 41 CO -0.34 0.09 0.10 0.25 0.02 0.00 0.00 177.57 177.69 3mgs h LEU 42 N 0.47 0.16 -0.78 2.57 5.85 -0.26 -3.03 115.31 120.30 3mgs h LEU 42 Ca 0.16 -0.00 -0.11 0.00 0.84 0.00 0.00 57.88 58.77 3mgs h LEU 42 Cb 0.05 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 3mgs h LEU 42 CO -0.04 0.12 -0.26 0.11 -0.34 0.00 0.00 178.44 178.03 3mgs h LYS 43 N 0.20 0.62 -0.36 1.25 1.79 -1.15 0.38 116.57 119.31 3mgs h LYS 43 Ca 0.06 -0.26 0.09 0.00 -2.18 0.00 0.00 60.65 58.36 3mgs h LYS 43 Cb -0.01 -0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 30.59 3mgs h LYS 43 CO -0.02 0.83 0.25 1.96 -1.08 0.00 0.00 179.45 181.39 3mgs h GLN 44 N 0.54 0.06 0.00 3.15 4.20 -1.39 -2.56 115.11 119.12 3mgs h GLN 44 Ca 0.07 -0.00 -0.06 0.00 0.06 0.00 0.00 58.65 58.72 3mgs h GLN 44 Cb 0.74 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.49 3mgs h GLN 44 CO 0.06 0.04 -1.63 1.33 -0.67 0.00 0.00 178.83 177.96 3mgs n VAL 45 N -4.45 0.24 -2.92 -0.54 0.24 -0.78 -4.81 118.33 105.32 3mgs n VAL 45 Ca 0.05 -0.34 -0.13 0.00 -2.04 0.00 0.00 64.34 61.88 3mgs n VAL 45 Cb 0.39 -0.06 0.00 0.00 -1.47 0.00 0.00 33.84 32.70 3mgs n VAL 45 CO 0.00 0.00 0.00 1.41 -2.14 0.00 0.00 176.83 176.10 3mgs n HIS 46 N -2.08 -2.38 0.33 6.34 8.25 0.13 -5.01 115.22 120.80 3mgs n HIS 46 Ca -0.07 -2.34 0.15 0.00 -0.26 0.00 0.00 57.72 55.19 3mgs n HIS 46 Cb 0.49 0.92 0.61 0.00 1.12 0.00 0.00 29.99 33.13 3mgs n HIS 46 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3mgs h PRO 47 N 4.18 0.00 -0.48 -0.41 0.11 -1.61 0.13 132.00 133.93 3mgs h PRO 47 Ca -0.04 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.07 3mgs h PRO 47 Cb 0.99 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.10 3mgs h PRO 47 CO 0.34 0.00 0.00 -0.25 -0.21 0.00 0.00 178.00 177.88 3mgs n ASP 48 N -2.61 3.38 -4.81 -2.05 8.00 -1.26 -4.91 116.55 112.29 3mgs n ASP 48 Ca 0.01 -1.96 -0.36 0.00 0.71 0.00 0.00 54.79 53.19 3mgs n ASP 48 Cb 0.24 -0.32 -0.07 0.00 -0.02 0.00 0.00 41.12 40.95 3mgs n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 3mgs s THR 49 N -1.11 5.12 0.00 -3.53 2.01 0.47 -5.11 115.64 113.49 3mgs s THR 49 Ca 0.36 0.06 0.00 0.00 0.31 0.00 0.00 61.69 62.42 3mgs s THR 49 Cb 0.20 -3.22 0.00 0.00 0.01 0.00 0.00 72.50 69.49 3mgs s THR 49 CO 0.26 0.60 0.00 0.61 -0.69 0.00 0.00 174.62 175.41 3mgs n GLY 50 N 2.13 4.06 3.61 4.40 0.00 -1.26 -4.82 105.19 113.30 3mgs n GLY 50 Ca -0.19 -2.16 -0.06 0.00 0.00 0.00 0.00 46.02 43.60 3mgs n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 3mgs s ILE 51 N -0.22 -0.21 0.84 -0.61 2.07 -1.26 -5.16 121.20 116.66 3mgs s ILE 51 Ca 0.00 0.01 -0.11 0.00 -1.41 0.00 0.00 60.65 59.14 3mgs s ILE 51 Cb 0.00 -0.96 0.10 0.00 0.13 0.00 0.00 42.46 41.72 3mgs s ILE 51 CO 0.00 0.00 1.09 -0.94 -1.91 0.00 0.00 174.94 173.19 3mgs s SER 52 N 1.89 3.95 0.07 4.50 1.04 -1.26 -4.82 113.70 119.07 3mgs s SER 52 Ca -0.09 1.63 -0.35 0.00 0.48 0.00 0.00 55.95 57.62 3mgs s SER 52 Cb -0.07 -2.32 -0.18 0.00 0.10 0.00 0.00 66.02 63.55 3mgs s SER 52 CO -0.19 -2.36 1.59 0.28 0.98 0.00 0.00 173.24 173.55 3mgs h SER 53 N -1.35 -1.04 -0.85 7.02 0.02 -2.02 -0.57 113.55 114.76 3mgs h SER 53 Ca -0.47 0.06 0.22 0.00 -0.84 0.00 0.00 61.79 60.76 3mgs h SER 53 Cb 1.26 0.30 -0.13 0.00 0.14 0.00 0.00 62.40 63.97 3mgs h SER 53 CO 0.53 -0.65 0.25 0.11 -1.14 0.00 0.00 176.83 175.93 3mgs h LYS 54 N -1.04 0.24 -0.62 3.45 1.57 -1.99 0.54 116.57 118.71 3mgs h LYS 54 Ca -0.09 -0.01 -0.02 0.00 -1.87 0.00 0.00 60.65 58.66 3mgs h LYS 54 Cb 0.84 -0.06 -0.03 0.00 0.08 0.00 0.00 32.23 33.06 3mgs h LYS 54 CO 0.10 0.16 0.31 0.00 -0.57 0.00 0.00 179.45 179.45 3mgs h ALA 55 N 1.74 0.80 -0.28 3.86 0.00 -1.80 -1.59 119.26 121.99 3mgs h ALA 55 Ca 0.53 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 55.23 3mgs h ALA 55 Cb 1.02 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 18.55 3mgs h ALA 55 CO -0.61 0.35 -0.16 1.98 0.00 0.00 0.00 179.25 180.81 3mgs h MET 56 N 0.86 0.49 -0.49 0.00 1.85 0.52 -1.73 114.93 116.43 3mgs h MET 56 Ca 0.22 -0.15 -0.05 0.00 -0.61 0.00 0.00 59.70 59.10 3mgs h MET 56 Cb 0.10 -0.05 -0.02 0.00 0.43 0.00 0.00 31.60 32.06 3mgs h MET 56 CO -0.03 0.64 0.12 1.03 -0.40 0.00 0.00 176.91 178.27 3mgs h SER 57 N 0.44 0.75 -0.81 1.39 0.87 -0.49 0.45 113.55 116.16 3mgs h SER 57 Ca 0.08 -0.23 0.05 0.00 -1.23 0.00 0.00 61.79 60.45 3mgs h SER 57 Cb 0.55 -0.20 -0.06 0.00 -0.44 0.00 0.00 62.40 62.25 3mgs h SER 57 CO 0.04 0.79 0.50 0.40 -0.53 0.00 0.00 176.83 178.03 3mgs h ILE 58 N 0.67 1.07 -0.24 2.23 1.08 -0.84 -1.08 117.51 120.40 3mgs h ILE 58 Ca 0.15 -0.32 -0.10 0.00 -0.39 0.00 0.00 64.86 64.20 3mgs h ILE 58 Cb 0.33 0.04 -0.01 0.00 -3.07 0.00 0.00 36.82 34.11 3mgs h ILE 58 CO 0.00 0.17 -0.27 0.24 -0.69 0.00 0.00 178.15 177.60 3mgs h MET 59 N 0.95 0.47 -0.23 2.37 2.86 -0.75 0.49 114.93 121.07 3mgs h MET 59 Ca 0.34 -0.18 -0.05 0.00 -2.06 0.00 0.00 59.70 57.75 3mgs h MET 59 Cb 0.11 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 3mgs h MET 59 CO -0.15 0.70 -0.07 -0.97 1.06 0.00 0.00 176.91 177.48 3mgs h ASN 60 N 0.41 0.46 -0.85 1.22 -1.24 -0.15 -1.92 115.58 113.52 3mgs h ASN 60 Ca 0.06 -0.38 0.09 0.00 0.71 0.00 0.00 56.30 56.78 3mgs h ASN 60 Cb 0.69 -0.13 -0.07 0.00 0.73 0.00 0.00 38.32 39.54 3mgs h ASN 60 CO 0.05 0.73 0.50 0.28 -1.29 0.00 0.00 177.43 177.70 3mgs h SER 61 N 0.19 0.73 -0.07 1.15 0.02 -0.97 -0.84 113.55 113.77 3mgs h SER 61 Ca 0.06 0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.07 3mgs h SER 61 Cb 0.54 -0.10 -0.03 0.00 0.14 0.00 0.00 62.40 62.95 3mgs h SER 61 CO 0.03 0.43 -0.07 0.15 -1.14 0.00 0.00 176.83 176.22 3mgs h PHE 62 N 0.85 -0.17 -0.43 3.45 3.57 -0.50 0.14 116.94 123.85 3mgs h PHE 62 Ca 0.40 0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.86 3mgs h PHE 62 Cb 0.33 0.09 -0.02 0.00 2.79 0.00 0.00 35.95 39.14 3mgs h PHE 62 CO -0.05 -0.11 0.07 0.28 -2.23 0.00 0.00 178.31 176.26 3mgs h VAL 63 N -0.09 1.24 -0.49 1.41 2.07 -0.83 -1.52 116.25 118.05 3mgs h VAL 63 Ca 0.05 -0.89 0.06 0.00 0.82 0.00 0.00 66.70 66.74 3mgs h VAL 63 Cb 0.17 1.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.89 3mgs h VAL 63 CO -0.13 0.31 0.20 0.78 0.02 0.00 0.00 177.57 178.75 3mgs h ASN 64 N 0.56 0.25 0.47 0.57 2.35 -0.98 0.21 115.58 119.02 3mgs h ASN 64 Ca 0.13 0.05 -0.02 0.00 -0.55 0.00 0.00 56.30 55.91 3mgs h ASN 64 Cb 0.38 0.01 -0.01 0.00 0.05 0.00 0.00 38.32 38.75 3mgs h ASN 64 CO 0.01 0.18 -0.30 -0.78 -1.65 0.00 0.00 177.43 174.89 3mgs h ASP 65 N 0.40 -0.76 -0.76 5.81 3.58 -0.48 -1.63 116.42 122.58 3mgs h ASP 65 Ca 0.23 0.05 -0.05 0.00 0.42 0.00 0.00 57.03 57.67 3mgs h ASP 65 Cb 0.20 0.23 -0.03 0.00 1.72 0.00 0.00 39.33 41.44 3mgs h ASP 65 CO -0.20 -0.47 0.27 0.58 -2.88 0.00 0.00 179.24 176.54 3mgs h VAL 66 N -0.74 1.26 -0.43 2.25 2.07 -1.04 -0.58 116.25 119.05 3mgs h VAL 66 Ca -0.05 -0.86 0.08 0.00 0.82 0.00 0.00 66.70 66.69 3mgs h VAL 66 Cb 0.61 0.39 -0.09 0.00 -1.52 0.00 0.00 31.29 30.67 3mgs h VAL 66 CO 0.04 0.35 -0.30 0.15 0.02 0.00 0.00 177.57 177.83 3mgs h PHE 67 N 1.12 -0.82 -0.45 1.57 3.57 -0.45 -0.96 116.94 120.51 3mgs h PHE 67 Ca 0.25 0.06 -0.01 0.00 3.53 0.00 0.00 57.97 61.79 3mgs h PHE 67 Cb 0.26 0.43 -0.02 0.00 2.79 0.00 0.00 35.95 39.40 3mgs h PHE 67 CO 0.02 -0.36 0.23 0.93 -2.23 0.00 0.00 178.31 176.89 3mgs h GLU 68 N -0.22 0.64 0.12 1.11 5.08 -0.32 0.22 114.58 121.22 3mgs h GLU 68 Ca 0.19 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.46 3mgs h GLU 68 Cb 0.52 -0.12 -0.00 0.00 0.50 0.00 0.00 28.75 29.65 3mgs h GLU 68 CO -0.55 0.54 -0.08 0.00 -1.00 0.00 0.00 179.01 177.92 3mgs h ARG 69 N 0.59 -0.19 0.48 2.33 3.08 -0.67 0.23 114.38 120.22 3mgs h ARG 69 Ca 0.16 0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.20 3mgs h ARG 69 Cb 0.10 0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.20 3mgs h ARG 69 CO -0.02 -0.13 -0.23 0.82 -1.07 0.00 0.00 179.97 179.34 3mgs h ILE 70 N -0.20 0.52 -0.71 2.04 2.04 -1.08 -0.92 117.51 119.20 3mgs h ILE 70 Ca -0.01 -0.14 0.10 0.00 1.00 0.00 0.00 64.86 65.80 3mgs h ILE 70 Cb 0.17 0.59 -0.07 0.00 -0.74 0.00 0.00 36.82 36.76 3mgs h ILE 70 CO 0.01 0.03 0.35 0.00 0.00 0.00 0.00 178.15 178.53 3mgs h ALA 71 N -0.24 0.98 -0.35 1.87 0.00 -0.89 0.18 119.26 120.81 3mgs h ALA 71 Ca -0.07 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.91 3mgs h ALA 71 Cb 0.53 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 3mgs h ALA 71 CO 0.11 -0.07 0.23 0.78 0.00 0.00 0.00 179.25 180.30 3mgs h GLY 72 N 0.58 0.49 1.41 0.00 0.00 -0.29 -0.13 103.07 105.12 3mgs h GLY 72 Ca 0.36 -0.18 -0.11 0.00 0.00 0.00 0.00 47.33 47.40 3mgs h GLY 72 CO -0.28 0.17 -0.23 -2.09 0.00 0.00 0.00 176.54 174.10 3mgs h GLU 73 N 0.46 0.68 -0.47 4.80 4.57 -0.54 -1.66 114.58 122.42 3mgs h GLU 73 Ca 0.13 -0.27 -0.12 0.00 -1.18 0.00 0.00 59.36 57.92 3mgs h GLU 73 Cb -0.04 -0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 28.50 3mgs h GLU 73 CO -0.04 0.86 -0.17 0.00 -1.18 0.00 0.00 179.01 178.48 3mgs h ALA 74 N 1.14 0.80 0.57 2.92 0.00 -0.73 -1.30 119.26 122.66 3mgs h ALA 74 Ca 0.08 -0.37 -0.02 0.00 0.00 0.00 0.00 54.91 54.61 3mgs h ALA 74 Cb 0.72 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.32 3mgs h ALA 74 CO 0.06 0.65 -0.43 1.03 0.00 0.00 0.00 179.25 180.56 3mgs h SER 75 N 0.81 -1.13 -0.57 0.00 0.87 -0.74 -2.35 113.55 110.44 3mgs h SER 75 Ca 0.12 0.08 0.11 0.00 -1.23 0.00 0.00 61.79 60.86 3mgs h SER 75 Cb 0.72 0.35 -0.09 0.00 -0.44 0.00 0.00 62.40 62.95 3mgs h SER 75 CO 0.06 -0.63 0.08 0.03 -0.53 0.00 0.00 176.83 175.83 3mgs h ARG 76 N -0.98 0.20 -0.56 2.24 3.08 -1.11 -1.11 114.38 116.15 3mgs h ARG 76 Ca -0.07 -0.01 0.11 0.00 0.07 0.00 0.00 59.98 60.08 3mgs h ARG 76 Cb 0.82 -0.04 -0.11 0.00 0.08 0.00 0.00 29.97 30.72 3mgs h ARG 76 CO 0.02 0.13 -0.21 -0.07 -1.07 0.00 0.00 179.97 178.77 3mgs h LEU 77 N 0.20 -0.74 -0.75 3.04 3.38 -1.11 0.26 115.31 119.59 3mgs h LEU 77 Ca 0.30 0.19 -0.02 0.00 0.09 0.00 0.00 57.88 58.44 3mgs h LEU 77 Cb 0.44 0.42 -0.04 0.00 0.09 0.00 0.00 40.66 41.58 3mgs h LEU 77 CO -0.42 -0.24 0.41 0.00 0.09 0.00 0.00 178.44 178.28 3mgs h ALA 78 N 1.35 0.97 -0.21 1.53 0.00 -0.69 -1.85 119.26 120.35 3mgs h ALA 78 Ca 0.26 -0.12 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 3mgs h ALA 78 Cb 0.48 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 3mgs h ALA 78 CO -0.61 0.48 -0.03 0.45 0.00 0.00 0.00 179.25 179.54 3mgs h HIS 79 N 1.04 0.44 -0.56 0.00 3.86 -0.10 0.15 115.15 119.99 3mgs h HIS 79 Ca 0.26 -0.09 0.11 0.00 -1.16 0.00 0.00 60.37 59.50 3mgs h HIS 79 Cb 0.05 -0.11 -0.10 0.00 1.06 0.00 0.00 27.41 28.31 3mgs h HIS 79 CO 0.00 0.62 -0.04 1.88 0.86 0.00 0.00 177.93 181.25 3mgs h TYR 80 N 0.14 -0.12 -0.33 2.45 0.05 -0.32 -0.32 116.97 118.52 3mgs h TYR 80 Ca 0.06 0.04 -0.06 0.00 0.05 0.00 0.00 58.73 58.82 3mgs h TYR 80 Cb 0.47 0.14 -0.04 0.00 1.01 0.00 0.00 36.73 38.31 3mgs h TYR 80 CO 0.05 -0.18 0.07 0.09 -1.05 0.00 0.00 178.16 177.14 3mgs n ASN 81 N -5.30 3.37 -3.88 3.88 3.02 -0.72 -4.91 115.26 110.72 3mgs n ASN 81 Ca 0.07 -2.54 -0.25 0.00 -0.03 0.00 0.00 54.58 51.83 3mgs n ASN 81 Cb 0.31 -0.61 0.00 0.00 -0.61 0.00 0.00 39.78 38.87 3mgs n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3mgs n LYS 82 N 0.17 -4.03 -5.08 3.52 5.02 -0.13 -4.96 118.16 112.66 3mgs n LYS 82 Ca 0.17 0.49 -0.31 0.00 -2.02 0.00 0.00 58.31 56.65 3mgs n LYS 82 Cb 0.81 -4.87 -0.15 0.00 -0.02 0.00 0.00 35.03 30.80 3mgs n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 3mgs s ARG 83 N -6.39 2.00 0.00 1.97 1.81 0.43 -5.01 118.95 113.76 3mgs s ARG 83 Ca 0.11 -1.00 0.25 0.00 -1.72 0.00 0.00 55.73 53.37 3mgs s ARG 83 Cb -0.06 -2.04 0.51 0.00 -0.45 0.00 0.00 34.95 32.91 3mgs s ARG 83 CO 0.86 0.54 1.43 -1.13 -0.68 0.00 0.00 175.30 176.32 3mgs n SER 84 N 2.10 2.16 -4.12 0.23 3.41 -1.26 -4.36 113.62 111.78 3mgs n SER 84 Ca -0.16 -1.65 -0.31 0.00 -0.26 0.00 0.00 58.87 56.48 3mgs n SER 84 Cb 0.51 0.08 -0.17 0.00 -0.26 0.00 0.00 64.21 64.38 3mgs n SER 84 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 3mgs s THR 85 N -2.12 1.86 -0.36 6.66 2.01 -1.26 -5.09 115.64 117.34 3mgs s THR 85 Ca 0.30 -0.85 -0.26 0.00 0.31 0.00 0.00 61.69 61.19 3mgs s THR 85 Cb 0.20 -1.66 0.01 0.00 0.01 0.00 0.00 72.50 71.06 3mgs s THR 85 CO 0.37 0.51 0.92 -0.63 -0.69 0.00 0.00 174.62 175.10 3mgs s ILE 86 N 0.95 4.61 0.44 1.82 1.01 -1.26 -4.95 121.20 123.82 3mgs s ILE 86 Ca -0.05 1.23 0.05 0.00 0.00 0.00 0.00 60.65 61.88 3mgs s ILE 86 Cb -0.15 -4.31 0.05 0.00 0.01 0.00 0.00 42.46 38.06 3mgs s ILE 86 CO -0.03 -0.49 0.44 0.35 0.00 0.00 0.00 174.94 175.21 3mgs n THR 87 N 5.91 0.00 0.14 2.92 -2.24 -1.26 -5.00 114.28 114.75 3mgs n THR 87 Ca 0.07 -1.62 0.03 0.00 -2.27 0.00 0.00 64.05 60.27 3mgs n THR 87 Cb 0.48 -0.33 0.43 0.00 -2.10 0.00 0.00 70.33 68.80 3mgs n THR 87 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 3mgs h SER 88 N 0.33 0.18 -0.79 3.42 4.64 -1.99 -2.72 113.55 116.62 3mgs h SER 88 Ca -0.25 -0.03 0.05 0.00 -0.47 0.00 0.00 61.79 61.09 3mgs h SER 88 Cb 0.98 -0.05 -0.05 0.00 -0.31 0.00 0.00 62.40 62.97 3mgs h SER 88 CO 0.37 0.32 0.48 -0.09 -0.87 0.00 0.00 176.83 177.05 3mgs h ARG 89 N 0.19 0.88 -0.54 4.77 2.43 -1.99 -0.15 114.38 119.97 3mgs h ARG 89 Ca 0.04 -0.05 -0.06 0.00 -0.81 0.00 0.00 59.98 59.09 3mgs h ARG 89 Cb 0.32 -0.20 -0.02 0.00 -0.42 0.00 0.00 29.97 29.65 3mgs h ARG 89 CO 0.02 0.58 0.09 0.93 -1.51 0.00 0.00 179.97 180.08 3mgs h GLU 90 N 0.90 0.89 -0.18 0.20 3.07 -1.87 -1.71 114.58 115.88 3mgs h GLU 90 Ca 0.33 -0.24 -0.01 0.00 -0.50 0.00 0.00 59.36 58.94 3mgs h GLU 90 Cb 0.12 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 27.91 3mgs h GLU 90 CO -0.15 0.86 0.05 0.82 -1.40 0.00 0.00 179.01 179.19 3mgs h ILE 91 N 0.78 1.09 0.15 3.13 1.08 -1.22 -0.02 117.51 122.50 3mgs h ILE 91 Ca 0.16 -0.30 -0.01 0.00 -0.39 0.00 0.00 64.86 64.32 3mgs h ILE 91 Cb 0.40 0.91 0.00 0.00 -3.07 0.00 0.00 36.82 35.06 3mgs h ILE 91 CO 0.01 0.11 -0.07 -0.61 -0.69 0.00 0.00 178.15 176.89 3mgs h GLN 92 N 0.24 -0.20 -0.72 2.37 4.15 -0.54 -1.96 115.11 118.45 3mgs h GLN 92 Ca 0.06 0.01 0.03 0.00 0.77 0.00 0.00 58.65 59.53 3mgs h GLN 92 Cb 0.09 0.04 -0.05 0.00 0.21 0.00 0.00 27.48 27.78 3mgs h GLN 92 CO -0.00 0.25 0.45 1.15 -1.93 0.00 0.00 178.83 178.74 3mgs h THR 93 N -0.83 1.08 -0.58 2.39 2.02 -1.28 -0.80 112.91 114.92 3mgs h THR 93 Ca -0.02 -0.30 0.11 0.00 0.77 0.00 0.00 66.41 66.97 3mgs h THR 93 Cb 0.53 0.14 -0.09 0.00 -1.74 0.00 0.00 68.15 66.99 3mgs h THR 93 CO 0.03 0.16 0.10 0.00 0.37 0.00 0.00 175.52 176.18 3mgs h ALA 94 N 1.32 0.66 -0.68 6.16 0.00 -1.02 0.65 119.26 126.35 3mgs h ALA 94 Ca 0.29 0.14 -0.06 0.00 0.00 0.00 0.00 54.91 55.29 3mgs h ALA 94 Cb 0.04 0.20 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 3mgs h ALA 94 CO -0.12 -0.33 0.20 0.28 0.00 0.00 0.00 179.25 179.28 3mgs h VAL 95 N 0.22 1.26 -0.34 0.00 2.07 -0.46 -0.93 116.25 118.07 3mgs h VAL 95 Ca 0.31 -0.90 -0.00 0.00 0.82 0.00 0.00 66.70 66.93 3mgs h VAL 95 Cb 0.46 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 30.76 3mgs h VAL 95 CO -0.42 0.35 0.21 0.03 0.02 0.00 0.00 177.57 177.76 3mgs h ARG 96 N 0.99 0.45 -0.02 1.57 3.08 -0.10 0.68 114.38 121.04 3mgs h ARG 96 Ca 0.22 -0.04 -0.04 0.00 0.07 0.00 0.00 59.98 60.19 3mgs h ARG 96 Cb 0.32 -0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.26 3mgs h ARG 96 CO -0.00 0.33 -0.15 -0.07 -1.07 0.00 0.00 179.97 179.00 3mgs h LEU 97 N 0.44 0.03 0.00 3.04 3.38 -0.61 -3.35 115.31 118.25 3mgs h LEU 97 Ca 0.12 -0.01 -0.32 0.00 0.09 0.00 0.00 57.88 57.76 3mgs h LEU 97 Cb -0.01 -0.01 -0.06 0.00 0.09 0.00 0.00 40.66 40.67 3mgs h LEU 97 CO -0.02 0.19 -2.21 -0.11 0.09 0.00 0.00 178.44 176.38 3mgs n LEU 98 N -4.34 0.31 -4.84 1.67 7.94 -0.38 -4.98 117.00 112.38 3mgs n LEU 98 Ca -0.02 -0.01 -0.36 0.00 -1.11 0.00 0.00 56.01 54.51 3mgs n LEU 98 Cb 0.23 0.31 -0.06 0.00 0.53 0.00 0.00 43.42 44.42 3mgs n LEU 98 CO 0.36 0.48 -0.20 -0.76 -1.11 0.00 0.00 177.39 176.17 3mgs s LEU 99 N -5.40 4.21 0.19 -1.96 1.43 0.15 -5.06 118.68 112.25 3mgs s LEU 99 Ca -0.11 0.37 -0.32 0.00 -1.03 0.00 0.00 54.13 53.04 3mgs s LEU 99 Cb 0.05 -2.12 -0.15 0.00 0.03 0.00 0.00 46.19 44.00 3mgs s LEU 99 CO 0.70 0.37 1.17 -2.65 0.23 0.00 0.00 176.35 176.17 3mgs n PRO 100 N 1.79 1.26 -0.00 1.29 -0.02 -1.26 -4.40 135.00 133.66 3mgs n PRO 100 Ca -0.18 0.45 -0.00 0.00 -2.02 0.00 0.00 63.50 61.75 3mgs n PRO 100 Cb 0.54 -1.95 -0.00 0.00 -0.02 0.00 0.00 33.50 32.07 3mgs n PRO 100 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3mgs n GLY 101 N 1.97 -0.23 0.24 -1.23 0.00 -1.26 -0.70 105.19 103.99 3mgs n GLY 101 Ca 0.14 0.05 -0.09 0.00 0.00 0.00 0.00 46.02 46.11 3mgs n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 3mgs h GLU 102 N 0.00 0.68 -0.57 1.61 4.57 -2.00 -0.06 114.58 118.81 3mgs h GLU 102 Ca 0.00 -0.36 -0.06 0.00 -1.18 0.00 0.00 59.36 57.75 3mgs h GLU 102 Cb 0.00 0.01 -0.02 0.00 -0.16 0.00 0.00 28.75 28.58 3mgs h GLU 102 CO -0.00 0.97 0.10 1.25 -1.18 0.00 0.00 179.01 180.15 3mgs h LEU 103 N 0.56 0.87 -0.38 1.64 5.85 -1.36 -2.76 115.31 119.72 3mgs h LEU 103 Ca 0.04 -0.18 -0.05 0.00 0.84 0.00 0.00 57.88 58.53 3mgs h LEU 103 Cb 0.95 -0.23 -0.01 0.00 0.37 0.00 0.00 40.66 41.74 3mgs h LEU 103 CO 0.09 0.87 0.04 0.00 -0.34 0.00 0.00 178.44 179.10 3mgs h ALA 104 N 1.23 0.51 0.18 1.25 0.00 -0.22 -2.30 119.26 119.91 3mgs h ALA 104 Ca 0.18 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 54.87 3mgs h ALA 104 Cb 0.38 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3mgs h ALA 104 CO 0.01 0.24 -0.20 -0.22 0.00 0.00 0.00 179.25 179.07 3mgs h LYS 105 N 0.48 -0.41 -0.34 0.00 3.64 -0.76 -1.42 116.57 117.75 3mgs h LYS 105 Ca 0.11 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.52 3mgs h LYS 105 Cb 0.40 0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 32.29 3mgs h LYS 105 CO 0.01 -0.27 0.23 0.45 -2.27 0.00 0.00 179.45 177.59 3mgs h HIS 106 N -0.43 0.43 -0.37 1.91 3.86 -1.54 -2.16 115.15 116.86 3mgs h HIS 106 Ca 0.01 0.01 -0.07 0.00 -1.16 0.00 0.00 60.37 59.16 3mgs h HIS 106 Cb 0.41 -0.15 -0.01 0.00 1.06 0.00 0.00 27.41 28.72 3mgs h HIS 106 CO -0.17 0.28 -0.03 0.00 0.86 0.00 0.00 177.93 178.87 3mgs h ALA 107 N 1.78 0.50 -0.59 2.45 0.00 -0.79 0.29 119.26 122.91 3mgs h ALA 107 Ca 0.13 -0.27 -0.06 0.00 0.00 0.00 0.00 54.91 54.71 3mgs h ALA 107 Cb -0.05 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 3mgs h ALA 107 CO -0.03 0.30 0.15 0.28 0.00 0.00 0.00 179.25 179.96 3mgs h VAL 108 N 0.48 1.25 0.01 0.00 2.07 -0.93 0.13 116.25 119.26 3mgs h VAL 108 Ca 0.10 -0.88 0.02 0.00 0.82 0.00 0.00 66.70 66.76 3mgs h VAL 108 Cb 0.52 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.96 3mgs h VAL 108 CO 0.03 0.33 -0.16 -1.28 0.02 0.00 0.00 177.57 176.51 3mgs h SER 109 N 0.84 -0.45 -0.39 0.57 0.87 -1.23 0.21 113.55 113.97 3mgs h SER 109 Ca 0.19 0.07 -0.02 0.00 -1.23 0.00 0.00 61.79 60.79 3mgs h SER 109 Cb 0.34 0.19 -0.02 0.00 -0.44 0.00 0.00 62.40 62.46 3mgs h SER 109 CO 0.00 -0.22 0.20 -0.33 -0.53 0.00 0.00 176.83 175.95 3mgs h GLU 110 N -0.26 0.59 0.32 2.24 4.39 -0.65 -2.15 114.58 119.06 3mgs h GLU 110 Ca 0.05 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.67 3mgs h GLU 110 Cb 0.32 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 28.86 3mgs h GLU 110 CO -0.14 0.47 -0.15 0.78 -1.16 0.00 0.00 179.01 178.80 3mgs h GLY 111 N 0.72 -0.45 0.96 -3.84 0.00 -0.10 -2.61 103.07 97.74 3mgs h GLY 111 Ca 0.15 0.17 0.06 0.00 0.00 0.00 0.00 47.33 47.71 3mgs h GLY 111 CO -0.02 -0.16 0.53 -0.84 0.00 0.00 0.00 176.54 176.05 3mgs h THR 112 N -0.84 1.05 0.51 4.70 2.02 -0.54 -2.60 112.91 117.20 3mgs h THR 112 Ca -0.04 -0.31 -0.02 0.00 0.77 0.00 0.00 66.41 66.81 3mgs h THR 112 Cb 0.52 0.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.00 3mgs h THR 112 CO 0.07 0.16 -0.33 0.50 0.37 0.00 0.00 175.52 176.30 3mgs h LYS 113 N 0.89 -0.77 0.00 6.66 3.64 -1.34 -0.99 116.57 124.66 3mgs h LYS 113 Ca 0.35 0.05 -0.03 0.00 -1.27 0.00 0.00 60.65 59.75 3mgs h LYS 113 Cb 0.22 0.18 -0.00 0.00 -0.41 0.00 0.00 32.23 32.21 3mgs h LYS 113 CO -0.12 -0.51 -0.16 0.00 -2.27 0.00 0.00 179.45 176.38 3mgs h ALA 114 N -0.38 1.49 0.01 5.00 0.00 -1.21 -0.70 119.26 123.46 3mgs h ALA 114 Ca -0.06 -0.15 -0.19 0.00 0.00 0.00 0.00 54.91 54.52 3mgs h ALA 114 Cb 0.66 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 3mgs h ALA 114 CO 0.05 0.20 -0.87 0.28 0.00 0.00 0.00 179.25 178.91 3mgs h VAL 115 N 0.00 1.56 0.17 0.00 2.07 -1.16 -2.37 116.25 116.52 3mgs h VAL 115 Ca -0.00 -2.79 -0.01 0.00 0.82 0.00 0.00 66.70 64.72 3mgs h VAL 115 Cb 0.34 2.53 0.00 0.00 -1.52 0.00 0.00 31.29 32.65 3mgs h VAL 115 CO 0.02 0.80 -0.08 0.74 0.02 0.00 0.00 177.57 179.07 3mgs h THR 116 N 0.04 0.00 -1.06 2.57 2.02 -0.55 -2.34 112.91 113.60 3mgs h THR 116 Ca -0.03 -0.20 0.39 0.00 0.77 0.00 0.00 66.41 67.35 3mgs h THR 116 Cb 1.51 0.00 -0.13 0.00 -1.74 0.00 0.00 68.15 67.79 3mgs h THR 116 CO 0.12 0.00 0.65 1.17 0.37 0.00 0.00 175.52 177.83 3mgs n LYS 117 N -3.16 -0.04 -0.02 6.66 3.00 -0.33 -0.25 118.16 124.02 3mgs n LYS 117 Ca -0.03 1.12 -0.16 0.00 -0.00 0.00 0.00 58.31 59.24 3mgs n LYS 117 Cb 0.09 -2.12 -0.10 0.00 0.00 0.00 0.00 35.03 32.89 3mgs n LYS 117 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 3mgs h TYR 118 N 0.00 0.45 -0.00 5.64 3.20 -1.46 -2.86 116.97 121.94 3mgs h TYR 118 Ca 0.75 -0.22 -0.00 0.00 3.14 0.00 0.00 58.73 62.39 3mgs h TYR 118 Cb 2.25 -0.06 -0.00 0.00 1.54 0.00 0.00 36.73 40.45 3mgs h TYR 118 CO -0.01 1.00 0.00 1.15 -1.64 0.00 0.00 178.16 178.66 3mgs h THR 119 N -0.22 1.06 0.00 1.81 2.02 -0.04 -2.45 112.91 115.08 3mgs h THR 119 Ca -0.04 -0.18 0.00 0.00 0.77 0.00 0.00 66.41 66.97 3mgs h THR 119 Cb 1.08 1.17 0.00 0.00 -1.74 0.00 0.00 68.15 68.66 3mgs h THR 119 CO 0.08 0.05 0.00 -1.20 0.37 0.00 0.00 175.52 174.81 3mgs n SER 120 N -5.05 0.00 -4.71 4.18 7.64 -0.40 -4.76 113.62 110.52 3mgs n SER 120 Ca -0.07 0.15 -0.28 0.00 1.01 0.00 0.00 58.87 59.68 3mgs n SER 120 Cb 0.06 -0.30 0.11 0.00 -1.01 0.00 0.00 64.21 63.07 3mgs n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3mgs s ALA 121 N -2.61 2.74 -1.32 -0.43 0.00 -0.92 -5.06 121.76 114.16 3mgs s ALA 121 Ca 0.11 -0.92 0.00 0.00 0.00 0.00 0.00 51.96 51.15 3mgs s ALA 121 Cb 0.08 -2.77 0.00 0.00 0.00 0.00 0.00 23.12 20.43 3mgs s ALA 121 CO 0.18 -1.75 0.33 1.17 0.00 0.00 0.00 175.76 175.69